(3S,6S,9S,12S,15S,18S,21S,27S,30S,33S,36S,39S,42S,45S,48S,51S,55S,58S,64S,67S,70S,73S,76S,79S,82S,85S,88S)-73-((1H-indol-3-yl)methyl)-3-acetamido-92-amino-45-(3-amino-3-oxopropyl)-15,79,85-tris(4-aminobutyl)-12,48-di-sec-butyl-6,30-bis(2-carboxyethyl)-27,39,82-tris(3-guanidinopropyl)-70-((R)-1-hydroxyethyl)-21,58,67,76-tetrakis(hydroxymethyl)-18,33-diisobutyl-9,36-diisopropyl-42,51,55-trimethyl-64-(2-(methylthio)ethyl)-4,7,10,13,16,19,22,25,28,31,34,37,40,43,46,49,52,56,59,62,65,68,71,74,77,80,83,86-octacosaoxo-5,8,11,14,17,20,23,26,29,32,35,38,41,44,47,50,53,57,60,63,66,69,72,75,78,81,84,87-octacosaazadononacontane-1,88-dicarboxylic acid

ID: ALA4791290

PubChem CID: 162670803

Max Phase: Preclinical

Molecular Formula: C144H248N44O43S

Molecular Weight: 3315.90

Molecule Type: Unknown

This compound is available for customization.

Associated Items:

Bioactivity Summary Target Summary Assay Summary

Names and Identifiers

Canonical SMILES: CC[C@H](C)[C@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)CNC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(C)=O)C(C)C)[C@@H](C)CC)C(C)C)C(=O)N[C@@H](C)C(=O)NC[C@H](C)C(=O)N[C@@H](CO)C(=O)NCC(=O)N[C@@H](CCSC)C(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)O)[C@@H](C)O

Standard InChI: InChI=1S/C144H248N44O43S/c1-19-75(11)112(138(227)164-78(14)116(205)160-63-77(13)115(204)180-100(67-189)118(207)161-66-106(197)167-95(51-59-232-18)128(217)182-103(70-192)135(224)188-114(80(16)193)140(229)179-99(62-82-64-159-84-35-22-21-34-83(82)84)132(221)183-102(69-191)134(223)171-86(36-23-27-52-145)122(211)170-90(42-33-58-158-144(154)155)123(212)169-87(37-24-28-53-146)124(213)176-96(141(230)231)39-26-30-55-148)186-130(219)92(43-47-104(149)195)168-117(206)79(15)163-120(209)89(41-32-57-157-143(152)153)174-136(225)110(73(7)8)185-133(222)98(61-72(5)6)178-127(216)93(45-49-108(200)201)172-121(210)85(40-31-56-156-142(150)151)166-105(196)65-162-119(208)101(68-190)181-131(220)97(60-71(3)4)177-125(214)88(38-25-29-54-147)175-139(228)113(76(12)20-2)187-137(226)111(74(9)10)184-129(218)94(46-50-109(202)203)173-126(215)91(165-81(17)194)44-48-107(198)199/h21-22,34-35,64,71-80,85-103,110-114,159,189-193H,19-20,23-33,36-63,65-70,145-148H2,1-18H3,(H2,149,195)(H,160,205)(H,161,207)(H,162,208)(H,163,209)(H,164,227)(H,165,194)(H,166,196)(H,167,197)(H,168,206)(H,169,212)(H,170,211)(H,171,223)(H,172,210)(H,173,215)(H,174,225)(H,175,228)(H,176,213)(H,177,214)(H,178,216)(H,179,229)(H,180,204)(H,181,220)(H,182,217)(H,183,221)(H,184,218)(H,185,222)(H,186,219)(H,187,226)(H,188,224)(H,198,199)(H,200,201)(H,202,203)(H,230,231)(H4,150,151,156)(H4,152,153,157)(H4,154,155,158)/t75-,76-,77-,78-,79-,80+,85-,86-,87-,88-,89-,90-,91-,92-,93-,94-,95-,96-,97-,98-,99-,100-,101-,102-,103-,110-,111-,112-,113-,114-/m0/s1

Standard InChI Key: JKCZBKIWAWVSRH-PWOTTZORSA-N

Molfile:

 
     RDKit          2D

232233  0  0  0  0  0  0  0  0999 V2000
    9.3983  -17.3302    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.4529  -18.1573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7685  -18.6324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7954  -19.4497    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1118  -19.8995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1673  -20.7226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4838  -21.1724    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.5148  -21.9905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8313  -22.4403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8868  -23.2634    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2033  -23.7132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2302  -24.5305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5457  -25.0056    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6062  -25.8042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9177  -26.2785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9437  -27.0999    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2652  -27.5464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3158  -28.3728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6371  -28.8193    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6633  -29.6407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9806  -30.0864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0352  -30.9136    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3567  -31.3601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3827  -32.1815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6942  -32.6558    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7496  -33.4789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0661  -33.9287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0971  -34.7468    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4136  -35.1966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4691  -36.0197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2389  -36.4644    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1875  -37.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8669  -37.7374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8114  -38.5605    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6050  -37.3599    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5506  -37.6642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6052  -38.4915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3401  -38.8641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3947  -39.6913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1347  -40.0395    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2031  -36.3964    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3204  -34.8199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0040  -35.2697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7379  -34.8930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4265  -35.3672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1606  -34.9906    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3321  -33.5520    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4887  -33.8311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5197  -34.6493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2537  -35.0258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3092  -35.8491    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0433  -36.2256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7267  -35.7759    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0987  -37.0489    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1168  -32.5581    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6126  -31.0112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9046  -31.4560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1707  -31.0793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5129  -31.5291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2470  -31.1524    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2457  -29.7138    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3972  -30.0173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4527  -30.8405    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0539  -28.7503    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5262  -27.1730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8477  -27.6195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8157  -28.4544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0137  -28.6545    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5680  -27.9718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0624  -27.3470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7748  -26.5568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9568  -26.4433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4312  -27.0956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7491  -27.8624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1828  -25.9059    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3403  -26.1809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3958  -27.0042    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0238  -25.7311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9683  -24.9080    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4633  -23.3651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7563  -23.8058    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0973  -22.0636    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2489  -22.3672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3043  -23.1903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0383  -23.5670    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.0930  -24.3943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9014  -21.0993    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0303  -18.2550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1918  -18.5308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2424  -19.3572    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0809  -16.8844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0548  -16.0631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7334  -15.6165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4724  -15.9900    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1509  -15.5434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8891  -15.9209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5418  -15.4351    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.2799  -15.8126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9870  -15.3719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7219  -15.7445    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.4046  -15.2988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1445  -15.6469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8280  -15.1971    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.5620  -15.5738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2447  -15.1281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9796  -15.5007    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.6682  -15.0265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4022  -15.4031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1143  -14.9592    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.8483  -15.3359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.5309  -14.8902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2708  -15.2383    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.9544  -14.7886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.6884  -15.1651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.3719  -14.7154    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   27.1059  -15.0920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.7945  -14.6178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.5236  -14.9935    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   29.2357  -14.5496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.9696  -14.9262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.6532  -14.4764    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   31.3873  -14.8531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.0758  -14.3789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.8099  -14.7556    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   33.4933  -14.3058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.2274  -14.6825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.9109  -14.2327    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   35.6500  -14.5848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.3579  -14.1401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.0961  -14.5176    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   37.7755  -14.0670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.5136  -14.4445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.1981  -13.9695    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   39.9362  -14.3469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   40.6156  -13.8963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   41.3537  -14.2738    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   42.0331  -13.8232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   42.7772  -14.1722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   43.4848  -13.7292    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   44.2184  -14.1081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   44.9014  -13.6603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   45.6363  -14.0328    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   46.3249  -13.5586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   47.0590  -13.9353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   47.7424  -13.4855    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   48.4765  -13.8622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   49.1836  -13.4214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   48.5311  -14.6893    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   47.1139  -14.7606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   46.4313  -15.2064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   46.4614  -16.0285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   45.7728  -16.5028    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   47.1954  -16.4052    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   46.2694  -12.7354    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   44.8468  -12.8330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   44.1128  -12.4563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   44.0573  -11.6332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   43.3192  -11.2557    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   44.7653  -11.1884    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   44.2453  -14.9254    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   42.8277  -14.9985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   42.1433  -15.4736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   43.5659  -15.3760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   42.0067  -13.0037    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   40.5892  -13.0768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.8551  -12.7002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   41.2718  -12.6311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   41.2172  -11.8038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.9876  -15.1693    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   38.5649  -15.2668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.8570  -15.7115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.9124  -16.5348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.2290  -16.9845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.2844  -17.8077    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   37.7200  -13.2439    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   36.3025  -13.3170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.5684  -12.9403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.5134  -12.1149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.8799  -13.4146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.7054  -15.4080    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   34.2829  -15.5056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.5993  -15.9554    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   33.4624  -13.4877    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   31.4418  -15.6804    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   29.9966  -15.7435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.3171  -16.1941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.3686  -17.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.6891  -17.4670    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   28.7161  -18.2843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.4502  -18.6610    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   28.0326  -18.7341    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   29.1802  -13.7264    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.7636  -13.7997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.0244  -13.4476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.9690  -12.6243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.2349  -12.2478    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.6524  -12.1746    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.1606  -15.9193    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.7438  -15.9884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.0359  -16.4331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.0873  -17.2554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2978  -16.0555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.8989  -13.9653    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.4763  -14.0630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.7382  -13.6855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.1608  -13.5879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8744  -16.1572    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.4576  -16.2263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7782  -16.6769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.8296  -17.4992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1157  -17.9725    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.1712  -18.7956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9111  -19.1437    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.4877  -19.2454    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.6413  -14.2092    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.1901  -14.3009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6167  -16.4010    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.1755  -16.4651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4862  -16.9433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5416  -17.7665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8581  -18.2162    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.2816  -18.1146    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.3499  -14.4716    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.9324  -14.5447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1984  -14.1680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6150  -14.0990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5605  -13.2718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3345  -16.6398    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.9405  -16.7432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1004  -14.7171    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3167  -15.6856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8158  -17.2571    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 33 35  2  0
 32 36  1  1
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 30 41  2  0
 29 42  1  6
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 27 47  2  0
 26 48  1  1
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 52 54  2  0
 24 55  2  0
 23 56  1  6
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 21 61  2  0
 20 62  1  1
 62 63  1  0
 18 64  2  0
 17 65  1  6
 65 66  1  0
 67 66  2  0
 68 67  1  0
 69 68  1  0
 70 69  2  0
 66 70  1  0
 71 70  1  0
 72 71  2  0
 73 72  1  0
 74 73  2  0
 69 74  1  0
 15 75  2  0
 14 76  1  0
 76 77  1  1
 76 78  1  0
 12 79  2  0
 11 80  1  6
 80 81  1  0
  9 82  2  0
  8 83  1  1
 83 84  1  0
 84 85  1  0
 85 86  1  0
  6 87  2  0
  3 88  2  0
  2 89  1  1
 89 90  1  0
 91  1  1  0
 92 91  1  0
 93 92  1  0
 94 93  1  0
 95 94  1  0
 96 95  1  0
 97 96  1  0
 98 97  1  0
 99 98  1  6
100 99  1  0
101100  1  0
102101  1  0
103102  1  0
104103  1  0
105104  1  0
106105  1  0
107106  1  0
108107  1  0
109108  1  0
110109  1  0
111110  1  0
112111  1  0
113112  1  0
114113  1  0
115114  1  0
116115  1  0
117116  1  0
118117  1  0
119118  1  0
120119  1  0
121120  1  0
122121  1  0
123122  1  0
124123  1  0
125124  1  0
126125  1  0
127126  1  0
128127  1  0
129128  1  0
130129  1  0
131130  1  0
132131  1  0
133132  1  0
134133  1  0
135134  1  6
136135  1  0
137136  1  0
138137  1  0
139138  1  0
140139  1  0
141140  1  0
142141  1  0
143142  1  0
144143  1  0
145144  1  0
145146  1  0
146147  1  0
146148  2  0
144149  1  1
149150  1  0
150151  1  0
151152  2  0
151153  1  0
143154  2  0
141155  1  6
155156  1  0
156157  1  0
157158  2  0
157159  1  0
140160  2  0
138161  1  1
161162  1  0
161163  1  0
137164  2  0
135165  1  0
165166  1  1
165167  1  0
167168  1  0
134169  2  0
132170  1  1
170171  1  0
171172  1  0
172173  1  0
173174  1  0
131175  2  0
129176  1  6
176177  1  0
177178  1  0
177179  1  0
128180  2  0
126181  1  1
181182  1  0
125183  2  0
122184  2  0
120185  1  1
185186  1  0
186187  1  0
187188  1  0
188189  1  0
189190  1  0
189191  2  0
119192  2  0
117193  1  6
193194  1  0
194195  1  0
195196  2  0
195197  1  0
116198  2  0
114199  1  1
199200  1  0
200201  1  0
200202  1  0
113203  2  0
111204  1  6
204205  1  0
204206  1  0
110207  2  0
108208  1  1
208209  1  0
209210  1  0
210211  1  0
211212  1  0
212213  1  0
212214  2  0
107215  2  0
105216  1  6
104217  2  0
102218  1  1
218219  1  0
219220  1  0
220221  2  0
220222  1  0
101223  2  0
 99224  1  0
224225  1  1
224226  1  0
226227  1  0
 98228  2  0
 96229  1  1
 95230  2  0
 92231  1  1
 91232  2  0
M  END

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: 3315.90	Molecular Weight (Monoisotopic): 3313.8293	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. Mallart S,Ingenito R,Bianchi E,Bresciani A,Esposito S,Gallo M,Magotti P,Monteagudo E,Orsatti L,Roversi D,Santoprete A,Tucci F,Veneziano M,Bartsch R,Boehm C,Brasseur D,Bruneau P,Corbier A,Froissant J,Gauzy-Lazo L,Gervat V,Marguet F,Menguy I,Minoletti C,Nicolas MF,Pasquier O,Poirier B,Raux A,Riva L,Janiak P,Strobel H,Duclos O,Illiano S. (2021) Identification of Potent and Long-Acting Single-Chain Peptide Mimetics of Human Relaxin-2 for Cardiovascular Diseases., 64 (4.0): [PMID:33555858] [10.1021/acs.jmedchem.0c01533]
2. Wilson, Kenneth J and 15 more authors. 2018-08-05 Optimization of the first small-molecule relaxin/insulin-like family peptide receptor (RXFP1) agonists: Activation results in an antifibrotic gene expression profile. [PMID:30006176]
3. Mallart, Sergio and 32 more authors. 2021-02-25 Identification of Potent and Long-Acting Single-Chain Peptide Mimetics of Human Relaxin-2 for Cardiovascular Diseases. [PMID:33555858]

Names and Identifiers

Alternative Forms

Associated Targets(Human)

Molecule Features

Drug Indications

Mechanisms of Action

Biocomponents

Calculated Properties

References

Source