(2S,5S,8S,11S,14S,21S,24S,27S)-5-((1H-indol-3-yl)methyl)-27,31-diamino-8,11-bis(4-aminobutyl)-21-benzyl-14-((S)-2-((S)-6-(4-boronobenzamido)-2-((S)-2,6-diaminohexanamido)hexanamido)-3-phenylpropanamido)-24-(4-(4-boronobenzamido)butyl)-2-(4-hydroxybenzyl)-4,7,10,13,20,23,26-heptaoxo-3,6,9,12,19,22,25-heptaazahentriacontan-1-oic acid

ID: ALA4472114

PubChem CID: 129909584

Max Phase: Preclinical

Molecular Formula: C94H133B2N19O19

Molecular Weight: 1854.84

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  NCCCC[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCCCNC(=O)c1ccc(B(O)O)cc1)NC(=O)[C@@H](N)CCCCN)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCCCNC(=O)c1ccc(B(O)O)cc1)NC(=O)[C@@H](N)CCCCN)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O

Standard InChI:  InChI=1S/C94H133B2N19O19/c97-48-16-9-28-70(101)84(119)107-73(33-13-20-52-103-82(117)63-38-42-66(43-39-63)95(131)132)89(124)112-78(55-60-23-3-1-4-24-60)86(121)105-54-22-15-35-77(111-92(127)79(56-61-25-5-2-6-26-61)113-90(125)74(108-85(120)71(102)29-10-17-49-98)34-14-21-53-104-83(118)64-40-44-67(45-41-64)96(133)134)88(123)109-75(31-11-18-50-99)87(122)110-76(32-12-19-51-100)91(126)114-80(58-65-59-106-72-30-8-7-27-69(65)72)93(128)115-81(94(129)130)57-62-36-46-68(116)47-37-62/h1-8,23-27,30,36-47,59,70-71,73-81,106,116,131-134H,9-22,28-29,31-35,48-58,97-102H2,(H,103,117)(H,104,118)(H,105,121)(H,107,119)(H,108,120)(H,109,123)(H,110,122)(H,111,127)(H,112,124)(H,113,125)(H,114,126)(H,115,128)(H,129,130)/t70-,71-,73-,74-,75-,76-,77-,78-,79-,80-,81-/m0/s1

Standard InChI Key:  LSLACJSAEWRQQH-YILJJTPHSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4472114

   ---

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

Calculated Properties

Molecular Weight: 1854.84

Molecular Weight (Monoisotopic): 1854.0211

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. Wynn JE, Zhang W, Tebit DM, Gray LR, Hammarskjold ML, Rekosh D, Santos WL..  (2016)  Characterization and in vitro activity of a branched peptide boronic acid that interacts with HIV-1 RRE RNA.,  24  (17): [PMID:27091070] [10.1016/j.bmc.2016.04.009]

Source

Source(1):

• Scientific Literature