(2S,5S,8S,11S,14S,21S,24S,27S)-5-((1H-indol-3-yl)methyl)-27-amino-14-((S)-6-amino-2-((S)-6-amino-2-((S)-2-amino-3-(1H-indol-3-yl)propanamido)hexanamido)hexanamido)-21,24-bis(4-aminobutyl)-11-(4-(4-boronobenzamido)butyl)-2,8-bis(4-hydroxybenzyl)-28-(1H-indol-3-yl)-4,7,10,13,20,23,26-heptaoxo-3,6,9,12,19,22,25-heptaazaoctacosan-1-oic acid

ID: ALA4462285

PubChem CID: 155529093

Max Phase: Preclinical

Molecular Formula: C94H127BN20O17

Molecular Weight: 1819.98

Molecule Type: Unknown

Names and Identifiers

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

Standard InChI:  InChI=1S/C94H127BN20O17/c96-43-13-7-25-74(109-87(122)75(26-8-14-44-97)107-84(119)69(100)51-60-54-104-71-22-4-1-19-66(60)71)86(121)103-48-18-12-29-78(111-89(124)77(28-10-16-46-99)110-88(123)76(27-9-15-45-98)108-85(120)70(101)52-61-55-105-72-23-5-2-20-67(61)72)90(125)112-79(30-11-17-47-102-83(118)59-35-37-63(38-36-59)95(131)132)91(126)113-80(49-57-31-39-64(116)40-32-57)92(127)114-81(53-62-56-106-73-24-6-3-21-68(62)73)93(128)115-82(94(129)130)50-58-33-41-65(117)42-34-58/h1-6,19-24,31-42,54-56,69-70,74-82,104-106,116-117,131-132H,7-18,25-30,43-53,96-101H2,(H,102,118)(H,103,121)(H,107,119)(H,108,120)(H,109,122)(H,110,123)(H,111,124)(H,112,125)(H,113,126)(H,114,127)(H,115,128)(H,129,130)/t69-,70-,74-,75-,76-,77-,78-,79-,80-,81-,82-/m0/s1

Standard InChI Key:  BUCNZZHGPIVXML-PJZJDIPNSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4462285

   ---

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: 1819.98

Molecular Weight (Monoisotopic): 1818.9781

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