ID: ALA5072073

Max Phase: Preclinical

Molecular Formula: C188H321N51O44

Molecular Weight: 3999.95

Molecule Type: Unknown

Representations

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

Molecule Features

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

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]

Source

Source(1):

• Scientific Literature