(7S,10S,13S,20S,23S,26S,29S,32S)-23-((1H-imidazol-5-yl)methyl)-7-amino-20-((S)-6-amino-2-((S)-2-((S)-2-amino-6-(4-boronobenzamido)hexanamido)-3-(4-hydroxyphenyl)propanamido)hexanamido)-13,26,29-tris(4-aminobutyl)-1-(4-boronophenyl)-10,32-bis(4-hydroxybenzyl)-1,8,11,14,21,24,27,30-octaoxo-2,9,12,15,22,25,28,31-octaazatritriacontan-33-oic acid

ID: ALA4456763

PubChem CID: 155525591

Max Phase: Preclinical

Molecular Formula: C89H130B2N20O21

Molecular Weight: 1837.76

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  NCCCC[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](N)CCCCNC(=O)c1ccc(B(O)O)cc1)C(=O)NCCCC[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](N)CCCCNC(=O)c1ccc(B(O)O)cc1)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O

Standard InChI:  InChI=1S/C89H130B2N20O21/c92-42-8-1-17-68(103-86(124)73(49-55-22-36-63(112)37-23-55)108-79(117)66(96)15-5-12-46-99-77(115)58-28-32-60(33-29-58)90(129)130)81(119)101-48-14-7-21-72(105-82(120)69(18-2-9-43-93)106-87(125)74(50-56-24-38-64(113)39-25-56)109-80(118)67(97)16-6-13-47-100-78(116)59-30-34-61(35-31-59)91(131)132)84(122)110-75(52-62-53-98-54-102-62)88(126)107-70(19-3-10-44-94)83(121)104-71(20-4-11-45-95)85(123)111-76(89(127)128)51-57-26-40-65(114)41-27-57/h22-41,53-54,66-76,112-114,129-132H,1-21,42-52,92-97H2,(H,98,102)(H,99,115)(H,100,116)(H,101,119)(H,103,124)(H,104,121)(H,105,120)(H,106,125)(H,107,126)(H,108,117)(H,109,118)(H,110,122)(H,111,123)(H,127,128)/t66-,67-,68-,69-,70-,71-,72-,73-,74-,75-,76-/m0/s1

Standard InChI Key:  IVUJVPDRBRQBDJ-SXOHRCBFSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4456763

   ---

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: 1837.76

Molecular Weight (Monoisotopic): 1836.9906

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