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

ID: ALA4555207

PubChem CID: 155556383

Max Phase: Preclinical

Molecular Formula: C38H66N10O10S

Molecular Weight: 855.07

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CSCC[C@H](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)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCCN)C(=O)O

Standard InChI:  InChI=1S/C38H66N10O10S/c1-22(36(55)47-18-9-13-29(47)34(53)46-28(38(57)58)11-5-7-16-40)43-32(51)27(14-19-59-3)44-33(52)26(10-4-6-15-39)45-35(54)30-20-24(49)21-48(30)37(56)23(2)42-31(50)25-12-8-17-41-25/h22-30,41,49H,4-21,39-40H2,1-3H3,(H,42,50)(H,43,51)(H,44,52)(H,45,54)(H,46,53)(H,57,58)/t22-,23-,24+,25-,26-,27-,28-,29-,30-/m0/s1

Standard InChI Key:  HAXRVLRSFQRWDS-AGLCJZAPSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4555207

   ---

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: 855.07

Molecular Weight (Monoisotopic): 854.4684

AlogP: -2.75

#Rotatable Bonds: 24

Polar Surface Area: 307.72

Molecular Species: ZWITTERION

HBA: 13

HBD: 10

#RO5 Violations: 3

HBA (Lipinski): 20

HBD (Lipinski): 12

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 3.79

CX Basic pKa: 10.49

CX LogP: -6.75

CX LogD: -10.78

Aromatic Rings: ┄

Heavy Atoms: 59

QED Weighted: 0.04

Np Likeness Score: -0.14

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