(S)-6-amino-2-((S)-1-((S)-2-((R)-2-((S)-6-amino-2-((2S,4R)-4-hydroxy-1-((S)-2-((S)-pyrrolidine-2-carboxamido)propanoyl)pyrrolidine-2-carboxamido)hexanamido)-3-mercaptopropanamido)propanoyl)pyrrolidine-2-carboxamido)hexanoic acid

ID: ALA4521553

PubChem CID: 155542663

Max Phase: Preclinical

Molecular Formula: C36H62N10O10S

Molecular Weight: 827.02

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  C[C@H](NC(=O)[C@H](CS)NC(=O)[C@H](CCCCN)NC(=O)[C@@H]1C[C@@H](O)CN1C(=O)[C@H](C)NC(=O)[C@@H]1CCCN1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCCN)C(=O)O

Standard InChI:  InChI=1S/C36H62N10O10S/c1-20(34(53)45-16-8-12-27(45)32(51)43-25(36(55)56)10-4-6-14-38)41-31(50)26(19-57)44-30(49)24(9-3-5-13-37)42-33(52)28-17-22(47)18-46(28)35(54)21(2)40-29(48)23-11-7-15-39-23/h20-28,39,47,57H,3-19,37-38H2,1-2H3,(H,40,48)(H,41,50)(H,42,52)(H,43,51)(H,44,49)(H,55,56)/t20-,21-,22+,23-,24-,25-,26-,27-,28-/m0/s1

Standard InChI Key:  VCEVIXSIOUVUOQ-LREWKDIRSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4521553

   ---

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: 827.02

Molecular Weight (Monoisotopic): 826.4371

AlogP: -3.57

#Rotatable Bonds: 22

Polar Surface Area: 307.72

Molecular Species: ZWITTERION

HBA: 13

HBD: 11

#RO5 Violations: 3

HBA (Lipinski): 20

HBD (Lipinski): 12

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 3.79

CX Basic pKa: 10.48

CX LogP: -7.64

CX LogD: -11.39

Aromatic Rings: ┄

Heavy Atoms: 57

QED Weighted: 0.04

Np Likeness Score: 0.03

References

1. Langley GW, Abboud MI, Lohans CT, Schofield CJ..  (2019)  Inhibition of a viral prolyl hydroxylase.,  27  (12): [PMID:30737136] [10.1016/j.bmc.2019.01.018]

Source

Source(1):

• Scientific Literature