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

ID: ALA4558833

PubChem CID: 155557518

Max Phase: Preclinical

Molecular Formula: C96H142B5N19O26

Molecular Weight: 2032.36

Molecule Type: Unknown

Names and Identifiers

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

Standard InChI:  InChI=1S/C96H142B5N19O26/c102-49-9-1-19-74(112-86(125)72(106)17-5-13-53-108-83(122)63-31-41-68(42-32-63)99(141)142)92(131)118-80(57-60-25-37-66(38-26-60)97(137)138)88(127)111-56-16-8-24-79(117-95(134)81(58-61-27-39-67(40-28-61)98(139)140)119-93(132)75(20-2-10-50-103)113-87(126)73(107)18-6-14-54-109-84(123)64-33-43-69(44-34-64)100(143)144)91(130)116-78(23-7-15-55-110-85(124)65-35-45-70(46-36-65)101(145)146)90(129)114-76(21-3-11-51-104)89(128)115-77(22-4-12-52-105)94(133)120-82(96(135)136)59-62-29-47-71(121)48-30-62/h25-48,72-82,121,137-146H,1-24,49-59,102-107H2,(H,108,122)(H,109,123)(H,110,124)(H,111,127)(H,112,125)(H,113,126)(H,114,129)(H,115,128)(H,116,130)(H,117,134)(H,118,131)(H,119,132)(H,120,133)(H,135,136)/t72-,73-,74-,75-,76-,77-,78-,79-,80-,81-,82-/m0/s1

Standard InChI Key:  JAMOYTRGXWBOGZ-XJKDIMRSSA-N

Molfile:  

 
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121124  1  0
124125  1  0
124126  1  0
 75127  1  0
127128  1  0
127129  2  0
128130  2  0
130131  1  0
131132  2  0
132133  1  0
133134  2  0
134128  1  0
132135  1  0
135136  1  0
135137  1  0
 22138  1  0
138139  2  0
139140  1  0
140141  2  0
141142  1  0
142143  2  0
143138  1  0
141144  1  0
144145  1  0
144146  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4558833

   ---

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: 2032.36

Molecular Weight (Monoisotopic): 2032.0839

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