ID: ALA5072073

PubChem CID: 166631097

Max Phase: Preclinical

Molecular Formula: C188H321N51O44

Molecular Weight: 3999.95

Molecule Type: Unknown

This compound is available for customization.

Associated Items:

Bioactivity Summary Target Summary Assay Summary

Names and Identifiers

Canonical SMILES: CCCCCCCCCCCCCCCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCCN)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@H](C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCCCN)C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(=O)O)C(=O)NCC(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C)C(=O)NCC(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)N[C@H](C(N)=O)[C@@H](C)CC)[C@@H](C)O)C(C)C)C(C)C)C(C)C)C(C)C)[C@@H](C)CC)[C@@H](C)CC)C(C)C)[C@@H](C)CC)[C@@H](C)CC

Standard InChI: InChI=1S/C188H321N51O44/c1-28-34-35-36-37-38-39-40-41-42-43-44-48-76-138(244)214-120(73-61-88-202-187(198)199)165(262)224-131(92-117-95-204-119-67-50-49-66-118(117)119)174(271)220-125(72-55-60-87-193)172(269)236-154(109(21)33-6)184(281)227-130(91-116-64-46-45-47-65-116)173(270)219-122(69-52-57-84-190)166(263)217-124(71-54-59-86-192)171(268)235-152(107(19)31-4)183(280)223-129(79-82-143(249)250)169(266)218-123(70-53-58-85-191)170(267)231-145(100(7)8)177(274)206-97-140(246)216-128(78-81-136(195)242)168(265)225-132(93-137(196)243)175(272)237-153(108(20)32-5)182(279)222-126(74-62-89-203-188(200)201)167(264)226-133(94-144(251)252)162(259)205-98-141(247)228-151(106(18)30-3)185(282)233-148(103(13)14)180(277)221-121(68-51-56-83-189)163(260)210-110(22)157(254)208-99-142(248)239-90-63-75-134(239)176(273)212-113(25)159(256)229-147(102(11)12)179(276)213-114(26)160(257)230-149(104(15)16)181(278)232-146(101(9)10)178(275)207-96-139(245)215-127(77-80-135(194)241)164(261)211-111(23)158(255)209-112(24)161(258)238-155(115(27)240)186(283)234-150(156(197)253)105(17)29-2/h45-47,49-50,64-67,95,100-115,120-134,145-155,204,240H,28-44,48,51-63,68-94,96-99,189-193H2,1-27H3,(H2,194,241)(H2,195,242)(H2,196,243)(H2,197,253)(H,205,259)(H,206,274)(H,207,275)(H,208,254)(H,209,255)(H,210,260)(H,211,261)(H,212,273)(H,213,276)(H,214,244)(H,215,245)(H,216,246)(H,217,263)(H,218,266)(H,219,270)(H,220,271)(H,221,277)(H,222,279)(H,223,280)(H,224,262)(H,225,265)(H,226,264)(H,227,281)(H,228,247)(H,229,256)(H,230,257)(H,231,267)(H,232,278)(H,233,282)(H,234,283)(H,235,268)(H,236,269)(H,237,272)(H,238,258)(H,249,250)(H,251,252)(H4,198,199,202)(H4,200,201,203)/t105-,106-,107-,108-,109-,110-,111-,112-,113-,114-,115+,120-,121-,122-,123-,124-,125-,126-,127-,128-,129-,130-,131-,132-,133-,134-,145-,146-,147-,148-,149-,150-,151-,152-,153-,154-,155-/m0/s1

Standard InChI Key: AHRASHWASRZDNF-UBYVKAFMSA-N

Molfile:

 
     RDKit          2D

283286  0  0  0  0  0  0  0  0999 V2000
   14.8598   -9.9502    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.8598   -9.1330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1540   -8.7244    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.5697   -8.7244    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.7384  -12.8103    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.4441  -12.4018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1540  -13.6275    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.1540  -12.8103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4441  -11.5846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1540  -11.1760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1540  -10.3588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8598  -12.4018    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.5697  -12.8103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2754  -11.5846    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.2754  -12.4018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5697  -13.6275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0183  -13.7060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2754  -14.0361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5590  -14.3168    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.3621  -14.8492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1545  -15.0225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4063  -15.7985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8615  -16.4052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0608  -16.2359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8132  -15.4559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9812  -12.8103    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.6911  -12.4018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4009  -13.6275    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.4009  -12.8103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6911  -11.5846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4009  -11.1760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4009  -10.3588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1067   -9.9502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1067   -9.1330    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.1067  -12.4018    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.8166  -12.8103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5223  -11.5846    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.5223  -12.4018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8166  -13.6275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5223  -14.0361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1067  -14.0361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1067  -14.8533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2281  -12.8103    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.9380  -12.4018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.6479  -13.6275    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.6479  -12.8103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.9380  -11.5846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.6479  -10.3588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.6479  -11.1760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.3454  -11.5846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.0552  -11.1760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.0552  -10.3588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.3454   -9.9502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.3536  -12.4018    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.0635  -12.8103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.7693  -11.5846    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.7693  -12.4018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.0635  -13.6275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.7693  -14.0361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.7693  -14.8533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.4750  -15.2619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.4750  -16.0791    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   25.4750  -12.8103    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   26.1849  -12.4018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.8906  -13.6275    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.8906  -12.8103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.1849  -11.5846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.8906  -11.1760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.8906  -10.3588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.6005   -9.9502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.6005   -9.1330    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   27.6005  -12.4018    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   28.3063  -12.8103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.0162  -11.5846    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   29.0162  -12.4018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.3063  -13.6275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.0162  -14.0361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.6005  -14.0361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.6005  -14.8533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.7219  -12.8103    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   30.4318  -12.4018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.1376  -13.6275    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   31.1376  -12.8103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.4318  -11.5846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.1376  -11.1760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.1376  -10.3588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.8433   -9.9502    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   30.4318   -9.9502    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   31.8433  -12.4018    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   32.5532  -12.8103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.2631  -11.5846    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   33.2631  -12.4018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.5532  -13.6275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.2631  -14.0361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.2631  -14.8533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.9688  -15.2619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.9688  -16.0791    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   33.9688  -12.8103    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   34.6787  -12.4018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.3845  -13.6275    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   35.3845  -12.8103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.6787  -11.5846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.3845  -11.1760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.9688  -11.1760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.0902  -12.4018    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   36.8001  -12.8103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.5100  -11.5846    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   37.5100  -12.4018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.2158  -12.8103    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   38.9215  -12.4018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.6314  -13.6275    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   39.6314  -12.8103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.9215  -11.5846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.6314  -11.1760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.6314  -10.3588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   40.3372   -9.9502    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   38.9215   -9.9502    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   40.3372  -12.4018    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   41.0470  -12.8103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   41.7528  -11.5846    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   41.7528  -12.4018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   41.0470  -13.6275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   41.7528  -14.0361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   41.7528  -14.8533    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   42.4627  -13.6275    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   42.4627  -12.8103    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   43.1684  -12.4018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   43.8783  -13.6275    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   43.8783  -12.8103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   43.1684  -11.5846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   43.8783  -11.1760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   42.4627  -11.1760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   42.4627  -10.3588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   46.7055  -15.2619    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   46.7055  -16.0791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   45.9997  -16.4877    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   47.4154  -16.4877    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   44.5841  -12.4018    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   45.2940  -12.8103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   45.9997  -11.5846    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   45.9997  -12.4018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   45.2940  -13.6275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   45.9997  -14.0361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   45.9997  -14.8533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   46.7055  -12.8103    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   47.4154  -12.4018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   48.1252  -13.6275    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   48.1252  -12.8103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   47.4154  -11.5846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   48.1252  -11.1760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   48.1252  -10.3588    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   48.8310  -11.5846    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   48.8310  -12.4018    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   49.5409  -12.8103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   50.2466  -11.5846    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   50.2466  -12.4018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   50.9524  -12.8103    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   51.6623  -12.4018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   52.3680  -13.6275    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   52.3680  -12.8103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   51.6623  -11.5846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   52.3680  -11.1760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   50.9524  -11.1760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   50.9524  -10.3588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   53.0779  -12.4018    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   53.7837  -12.8103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   54.4936  -11.5846    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   54.4936  -12.4018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   53.7837  -13.6275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   54.4936  -14.0361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   53.0779  -14.0361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   55.1993  -12.8103    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   55.9092  -12.4018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   56.6149  -13.6275    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   56.6149  -12.8103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   55.9092  -11.5846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   56.6149  -11.1760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   56.6149  -10.3588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   57.3207   -9.9502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   57.3207   -9.1330    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   57.3207  -12.4018    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   58.0306  -12.8103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   58.7405  -11.5846    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   58.0306  -13.6275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   58.7405  -12.4018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   59.4462  -12.8103    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   60.1561  -12.4018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   60.8619  -13.6275    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   60.8619  -12.8103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   61.5676  -12.4018    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   61.7121  -11.6176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   60.3088  -11.4360    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   61.0641  -11.1223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   62.4550  -11.2626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   62.4096  -12.7030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   62.9585  -12.0014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   61.1714  -10.3092    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   60.5234   -9.8140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   61.3819   -8.6914    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   59.7682  -10.1277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   60.6266   -9.0050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   59.9786   -8.5098    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   60.0859   -7.7008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   58.6786   -7.5151    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   59.4338   -7.2014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   60.8371   -7.3872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   60.9403   -6.5741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   61.4851   -7.8824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   59.5412   -6.3925    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   58.8932   -5.8972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   59.7475   -4.7705    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   58.1379   -6.2068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   58.9964   -5.0842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   58.3484   -4.5889    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   58.4516   -3.7800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   57.0483   -3.5984    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   57.8036   -3.2806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   59.2068   -3.4622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   59.3100   -2.6532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   59.8548   -3.9616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   57.9068   -2.4716    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   57.2588   -1.9764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   58.1173   -0.8496    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   57.3620   -1.1633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   56.5035   -2.2900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   55.8555   -1.7948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   56.4003   -3.0990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   56.7140   -0.6680    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   56.8213    0.1512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   55.4181    0.3328    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   56.1733    0.6403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   56.2765    1.4492    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   55.6285    1.9486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   56.4870    3.0671    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   55.7358    2.7576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   54.8733    1.6308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   54.2253    2.1302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   53.4700    1.8124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   52.8179    2.3118    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   53.3627    1.0035    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   55.0837    3.2528    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   55.1911    4.0618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   53.7878    4.2475    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   55.9422    4.3754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   54.5390    4.5612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   54.6463    5.3701    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   53.9942    5.8654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   54.8567    6.9921    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   53.2430    5.5517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   54.1015    6.6743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   53.4494    7.1737    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   53.5567    7.9826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   52.1534    8.1642    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   52.9087    8.4779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   54.3120    8.2963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   54.4193    9.1094    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   54.9599    7.8010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   53.0119    9.2910    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   52.3639    9.7862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   53.2265   10.9130    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   52.4712   10.5993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   51.6086    9.4726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   50.9606    9.9678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   51.5054    8.6595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   50.7502    8.3500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   51.8191   11.0946    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.0304  -12.3944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0415  -11.5734    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3148  -12.7975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6104  -12.3796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4192   -4.9396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1236   -5.3576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2182   -9.0758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5158   -8.6614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6159  -11.5569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9115  -11.1390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5214   -7.8388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8169   -7.4208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8205   -6.5946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1160   -6.1766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9150  -10.3128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2106   -9.8948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4248   -4.1170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  8 12  1  0
 15 26  1  0
 29 35  1  0
 38 43  1  0
 46 54  1  0
 57 63  1  0
 66 72  1  0
 75 80  1  0
 83 89  1  0
 92 98  1  0
101105  1  0
108109  1  0
112118  1  0
121126  1  0
129138  1  0
141145  1  0
148153  1  0
156157  1  0
160165  1  0
168172  1  0
175181  1  0
185186  1  0
189190  1  0
193197  1  0
201202  1  0
205209  1  0
213214  1  0
217221  1  0
224228  1  0
231232  1  0
235241  1  0
245246  1  0
250251  1  0
254258  1  0
261266  1  0
  1  2  1  0
  2  3  1  0
  2  4  2  0
  5  6  1  0
  6  8  1  0
  8  7  2  0
  6  9  1  1
  9 10  1  0
 10 11  1  0
 11  1  1  0
 12 13  1  0
 13 15  1  0
 15 14  2  0
 13 16  1  6
 16 18  1  0
 17 18  2  0
 18 20  1  0
 19 17  1  0
 21 19  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 20  1  0
 26 27  1  0
 27 29  1  0
 29 28  2  0
 27 30  1  1
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 36 35  1  6
 36 38  1  0
 38 37  2  0
 36 39  1  0
 39 40  1  1
 39 41  1  0
 41 42  1  0
 43 44  1  0
 44 46  1  0
 46 45  2  0
 44 47  1  1
 47 49  1  0
 48 49  2  0
 49 50  1  0
 50 51  2  0
 51 52  1  0
 52 53  2  0
 53 48  1  0
 54 55  1  0
 55 57  1  0
 57 56  2  0
 55 58  1  6
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 63 64  1  0
 64 66  1  0
 66 65  2  0
 64 67  1  1
 67 68  1  0
 68 69  1  0
 69 70  1  0
 70 71  1  0
 73 72  1  6
 73 75  1  0
 75 74  2  0
 73 76  1  0
 76 77  1  1
 76 78  1  0
 78 79  1  0
 80 81  1  0
 81 83  1  0
 83 82  2  0
 81 84  1  1
 84 85  1  0
 85 86  1  0
 86 87  2  0
 86 88  1  0
 89 90  1  0
 90 92  1  0
 92 91  2  0
 90 93  1  6
 93 94  1  0
 94 95  1  0
 95 96  1  0
 96 97  1  0
 98 99  1  0
 99101  1  0
101100  2  0
 99102  1  1
102103  1  0
102104  1  0
105106  1  0
106108  1  0
108107  2  0
109110  1  0
110112  1  0
112111  2  0
110113  1  1
113114  1  0
114115  1  0
115116  2  0
115117  1  0
118119  1  0
119121  1  0
121120  2  0
119122  1  6
122123  1  0
123124  2  0
123125  1  0
127126  1  1
127129  1  0
129128  2  0
127130  1  0
130131  1  6
130132  1  0
132133  1  0
134135  1  0
135136  1  0
135137  2  0
138139  1  0
139141  1  0
141140  2  0
139142  1  6
142143  1  0
143144  1  0
144134  1  0
145146  1  0
146148  1  0
148147  2  0
146149  1  1
149150  1  0
150151  2  0
150152  1  0
153154  1  0
154156  1  0
156155  2  0
158157  1  1
158160  1  0
160159  2  0
158161  1  0
161162  1  6
161163  1  0
163164  1  0
165166  1  0
166168  1  0
168167  2  0
166169  1  6
169170  1  0
169171  1  0
172173  1  0
173175  1  0
175174  2  0
173176  1  1
176177  1  0
177178  1  0
178179  1  0
179180  1  0
181182  1  0
182185  1  0
185183  2  0
182184  1  6
186187  1  0
187189  1  0
189188  2  0
190191  1  0
191193  1  6
193192  2  0
191194  1  0
195196  1  0
196194  1  0
195190  1  0
197198  1  0
198201  1  0
201199  2  0
198200  1  1
202203  1  0
203205  1  0
205204  2  0
203206  1  6
206207  1  0
206208  1  0
209210  1  0
210213  1  0
213211  2  0
210212  1  1
214215  1  0
215217  1  0
217216  2  0
215218  1  6
218219  1  0
218220  1  0
221222  1  0
222224  1  0
224223  2  0
222225  1  1
225226  1  0
225227  1  0
228229  1  0
229231  1  0
231230  2  0
232233  1  0
233235  1  0
235234  2  0
233236  1  1
236237  1  0
237238  1  0
238239  2  0
238240  1  0
241242  1  0
242245  1  0
245243  2  0
242244  1  6
246247  1  0
247250  1  0
250248  2  0
247249  1  1
252251  1  6
252254  1  0
254253  2  0
252255  1  0
255256  1  6
255257  1  0
259258  1  1
259261  1  0
261260  2  0
259262  1  0
262263  1  6
262264  1  0
264265  1  0
268267  2  0
  5267  1  0
269267  1  0
270269  1  0
271272  1  0
272280  1  0
273282  1  0
274273  1  0
275270  1  0
276275  1  0
277274  1  0
278277  1  0
279278  1  0
280279  1  0
281276  1  0
282281  1  0
283271  1  0
M  END

Associated Targets(Human)

MX1 (889 Activities)

Explore this target

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

MCF7 (126967 Activities)

Explore this target

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

MDA-MB-231 (73002 Activities)

Explore this target

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Natural Product: No	Oral: No	Chemical Probe: No	Parenteral: No
Molecule Type: Unknown	Topical: No	First In Class: No	Black Box: No
Chirality: No	Availability: No	Prodrug: No

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 3999.95	Molecular Weight (Monoisotopic): 3997.4449	AlogP: ┄	#Rotatable Bonds: ┄
Polar Surface Area: ┄	Molecular Species: ┄	HBA: ┄	HBD: ┄
#RO5 Violations: ┄	HBA (Lipinski): ┄	HBD (Lipinski): ┄	#RO5 Violations (Lipinski): ┄
CX Acidic pKa: ┄	CX Basic pKa: ┄	CX LogP: ┄	CX LogD: ┄
Aromatic Rings: ┄	Heavy Atoms: ┄	QED Weighted: ┄	Np Likeness Score: ┄

References

1. Zhao X, Zhang P, Li Y, Wu S, Li F, Wang Y, Liang S, He X, Zeng Y, Liu Z.. (2021) Glucose-Lipopeptide Conjugates Reveal the Role of Glucose Modification Position in Complexation and the Potential of Malignant Melanoma Therapy., 64 (15.0): [PMID:34282902] [10.1021/acs.jmedchem.1c00805]

Names and Identifiers

Alternative Forms

Associated Targets(Human)

Molecule Features

Drug Indications

Mechanisms of Action

Calculated Properties

References

Source