(2S,5S,8S,11S,14S,21S,24S,27S)-27-amino-11-(2-amino-2-oxoethyl)-14-((S)-2-((S)-2-((S)-2-amino-3-(4-boronophenyl)propanamido)-3-(4-hydroxyphenyl)propanamido)-3-(4-boronophenyl)propanamido)-8-(4-aminobutyl)-21-(4-boronobenzyl)-28-(4-boronophenyl)-2,24-bis(4-hydroxybenzyl)-5-(hydroxymethyl)-4,7,10,13,20,23,26-heptaoxo-3,6,9,12,19,22,25-heptaazaoctacosan-1-oic acid

ID: ALA4466443

PubChem CID: 155531708

Max Phase: Preclinical

Molecular Formula: C82H104B4N14O25

Molecular Weight: 1729.06

Molecule Type: Unknown

Names and Identifiers

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

Standard InChI:  InChI=1S/C82H104B4N14O25/c87-35-3-1-5-62(76(110)100-70(45-101)81(115)99-69(82(116)117)43-52-19-33-59(104)34-20-52)93-80(114)68(44-71(90)105)98-75(109)63(92-77(111)67(40-49-13-27-56(28-14-49)86(124)125)97-79(113)66(42-51-17-31-58(103)32-18-51)95-73(107)61(89)38-47-9-23-54(24-10-47)84(120)121)6-2-4-36-91-74(108)64(39-48-11-25-55(26-12-48)85(122)123)96-78(112)65(41-50-15-29-57(102)30-16-50)94-72(106)60(88)37-46-7-21-53(22-8-46)83(118)119/h7-34,60-70,101-104,118-125H,1-6,35-45,87-89H2,(H2,90,105)(H,91,108)(H,92,111)(H,93,114)(H,94,106)(H,95,107)(H,96,112)(H,97,113)(H,98,109)(H,99,115)(H,100,110)(H,116,117)/t60-,61-,62-,63-,64-,65-,66-,67-,68-,69-,70-/m0/s1

Standard InChI Key:  HDMGPEHFFNCGIL-SSLDAUIQSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4466443

   ---

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: 1729.06

Molecular Weight (Monoisotopic): 1728.7669

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