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

ID: ALA4561229

PubChem CID: 155543355

Max Phase: Preclinical

Molecular Formula: C83H140B2N20O19

Molecular Weight: 1743.78

Molecule Type: Unknown

Names and Identifiers

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

Standard InChI:  InChI=1S/C83H140B2N20O19/c1-53(2)51-69(82(118)103-67(26-8-17-47-91)81(117)105-70(83(119)120)52-54-30-40-59(106)41-31-54)104-80(116)66(25-7-16-46-90)101-79(115)68(102-78(114)65(24-6-15-45-89)100-77(113)64(98-74(110)61(93)22-4-13-43-87)28-10-19-49-95-72(108)56-34-38-58(39-35-56)85(123)124)29-11-20-50-96-75(111)62(23-5-14-44-88)99-76(112)63(97-73(109)60(92)21-3-12-42-86)27-9-18-48-94-71(107)55-32-36-57(37-33-55)84(121)122/h30-41,53,60-70,106,121-124H,3-29,42-52,86-93H2,1-2H3,(H,94,107)(H,95,108)(H,96,111)(H,97,109)(H,98,110)(H,99,112)(H,100,113)(H,101,115)(H,102,114)(H,103,118)(H,104,116)(H,105,117)(H,119,120)/t60-,61-,62-,63-,64-,65-,66-,67-,68-,69-,70-/m0/s1

Standard InChI Key:  DKWMLXGJCWQBTO-SSLDAUIQSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4561229

   ---

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: 1743.78

Molecular Weight (Monoisotopic): 1743.0790

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