(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-{[(3S,6S,12R,17R,20S,25aS)-17-[(2S,3S)-2-[(2S)-2-[(2S)-2-[(2S,3S)-2-[(2S)-2-[(2S)-2-{[(1S)-5-amino-1-[(4-azidobutyl)carbamoyl]pentyl]amino}-5-carbamimidamidopentanamido]-4-methylpentanamido]-3-methylpentanamido]-4-carboxybutanamido]-3-carboxypropanamido]-3-methylpentanamido]-3-(3-carbamimidamidopropyl)-6-(1H-indol-3-ylmethyl)-20-(2-methylpropyl)-1,4,7,10,18,21-hexaoxo-docosahydro-1H-pyrrolo[2,1-p]1,2-dithia-5,8,11,14,17,20-hexaazacyclotricosan-12-yl]formamido}-4-methylpentanamido]-3-(1H-indol-3-yl)propanamido]-4-carboxybutanamido]-3-carboxypropanamido]butanedioic acid

ID: ALA2180871

Max Phase: Preclinical

Molecular Formula: C109H167N31O30S2

Molecular Weight: 2455.86

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC[C@H](C)[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)N[C@@H](CCCCN)C(=O)NCCCCN=[N+]=[N-])C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C(=O)N[C@H]1CSSC[C@@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(=O)O)C(=O)O)NC(=O)CNC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(C)C)NC1=O)[C@@H](C)CC

Standard InChI:  InChI=1S/C109H167N31O30S2/c1-11-58(9)88(137-99(161)72(43-56(5)6)128-92(154)67(29-21-38-117-108(111)112)123-66(28-17-18-36-110)90(152)116-37-19-20-40-122-139-115)104(166)127-70(33-35-84(144)145)95(157)133-76(48-86(148)149)100(162)138-89(59(10)12-2)105(167)136-80-54-172-171-53-79(124-82(141)52-121-91(153)73(45-60-50-119-64-26-15-13-24-62(60)64)130-93(155)68(30-22-39-118-109(113)114)126-103(165)81-31-23-41-140(81)106(168)77(44-57(7)8)134-102(80)164)101(163)129-71(42-55(3)4)96(158)131-74(46-61-51-120-65-27-16-14-25-63(61)65)97(159)125-69(32-34-83(142)143)94(156)132-75(47-85(146)147)98(160)135-78(107(169)170)49-87(150)151/h13-16,24-27,50-51,55-59,66-81,88-89,119-120,123H,11-12,17-23,28-49,52-54,110H2,1-10H3,(H,116,152)(H,121,153)(H,124,141)(H,125,159)(H,126,165)(H,127,166)(H,128,154)(H,129,163)(H,130,155)(H,131,158)(H,132,156)(H,133,157)(H,134,164)(H,135,160)(H,136,167)(H,137,161)(H,138,162)(H,142,143)(H,144,145)(H,146,147)(H,148,149)(H,150,151)(H,169,170)(H4,111,112,117)(H4,113,114,118)/t58-,59-,66-,67-,68-,69-,70-,71-,72-,73-,74-,75-,76-,77-,78-,79-,80-,81-,88-,89-/m0/s1

Standard InChI Key:  ZGWADEGBNVJRPG-JXEJUMKVSA-N

Molfile:  

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M  CHG  2 171   1 172  -1
M  END

Alternative Forms

1. Parent:

   

   ALA2180871

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 2455.86

Molecular Weight (Monoisotopic): 2454.1937

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. Angelini A, Morales-Sanfrutos J, Diderich P, Chen S, Heinis C..  (2012)  Bicyclization and tethering to albumin yields long-acting peptide antagonists.,  55  (22): [PMID:23088498] [10.1021/jm301276e]

Source

Source(1):

• Scientific Literature