(2S,5S,8S,11S,14S,21S,24S,27S)-27,31-diamino-14-((S)-2-((S)-6-amino-2-((S)-2,6-diaminohexanamido)hexanamido)-6-(4-boronobenzamido)hexanamido)-24-(4-aminobutyl)-21-(4-(4-boronobenzamido)butyl)-11-(4-boronobenzyl)-2-(4-hydroxybenzyl)-8-((R)-1-hydroxyethyl)-5-(hydroxymethyl)-4,7,10,13,20,23,26-heptaoxo-3,6,9,12,19,22,25-heptaazahentriacontan-1-oic acid

ID: ALA4518051

PubChem CID: 155541297

Max Phase: Preclinical

Molecular Formula: C81H127B3N18O23

Molecular Weight: 1753.45

Molecule Type: Unknown

Names and Identifiers

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

Standard InChI:  InChI=1S/C81H127B3N18O23/c1-49(104)68(80(117)101-67(48-103)79(116)100-66(81(118)119)47-51-25-37-57(105)38-26-51)102-78(115)65(46-50-23-31-54(32-24-50)82(120)121)99-77(114)64(98-76(113)63(21-7-14-44-92-70(107)53-29-35-56(36-30-53)84(124)125)97-75(112)62(19-5-12-42-88)95-72(109)59(90)17-3-10-40-86)22-8-15-45-93-73(110)60(20-6-13-43-91-69(106)52-27-33-55(34-28-52)83(122)123)96-74(111)61(18-4-11-41-87)94-71(108)58(89)16-2-9-39-85/h23-38,49,58-68,103-105,120-125H,2-22,39-48,85-90H2,1H3,(H,91,106)(H,92,107)(H,93,110)(H,94,108)(H,95,109)(H,96,111)(H,97,112)(H,98,113)(H,99,114)(H,100,116)(H,101,117)(H,102,115)(H,118,119)/t49-,58+,59+,60+,61+,62+,63+,64+,65+,66+,67+,68+/m1/s1

Standard InChI Key:  IRIAOJOUGVWSSL-FEVPSTRTSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4518051

   ---

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: 1753.45

Molecular Weight (Monoisotopic): 1752.9601

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