US8598210, Table XV, 9::US8722895, 9: {[5-(4-Chlorophenyl)-3-hydroxypyridine-2- carbonyl]amino}-acetic acid

ID: ALA3646220

Chembl Id: CHEMBL3646220

Cas Number: 1000025-08-0

PubChem CID: 24891686

Max Phase: Preclinical

Molecular Formula: C14H11ClN2O4

Molecular Weight: 306.71

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=C(O)CNC(=O)c1ncc(-c2ccc(Cl)cc2)cc1O

Standard InChI:  InChI=1S/C14H11ClN2O4/c15-10-3-1-8(2-4-10)9-5-11(18)13(16-6-9)14(21)17-7-12(19)20/h1-6,18H,7H2,(H,17,21)(H,19,20)

Standard InChI Key:  DLUPTLSWWQTJFJ-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3646220

   US8722895, 9: {[5-(4-Chlorophenyl)-3-hydroxypyridine-2-carbonyl]amino}-acetic acid

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 306.71

Molecular Weight (Monoisotopic): 306.0407

AlogP: 1.92

#Rotatable Bonds: 4

Polar Surface Area: 99.52

Molecular Species: ACID

HBA: 4

HBD: 3

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 3

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 3.23

CX Basic pKa: 2.07

CX LogP: 1.96

CX LogD: -1.46

Aromatic Rings: 2

Heavy Atoms: 21

QED Weighted: 0.80

Np Likeness Score: -0.79

References

1.  (2014)  Prolyl hydroxylase inhibitors and method of use, 

2.  (2013)  Prolyl hydroxylase inhibitors and methods of use, 

Source

Source(1):

• BindingDB Database