2-(5-chloro-2-((4-cyano-3-nitrobenzyl)carbamoyl)phenoxy)acetic acid

ID: ALA5288197

Chembl Id: CHEMBL5288197

Max Phase: Preclinical

Molecular Formula: C17H12ClN3O6

Molecular Weight: 389.75

Names and Identifiers

Canonical SMILES:  N#Cc1ccc(CNC(=O)c2ccc(Cl)cc2OCC(=O)O)cc1[N+](=O)[O-]

Standard InChI:  InChI=1S/C17H12ClN3O6/c18-12-3-4-13(15(6-12)27-9-16(22)23)17(24)20-8-10-1-2-11(7-19)14(5-10)21(25)26/h1-6H,8-9H2,(H,20,24)(H,22,23)

Standard InChI Key:  VTRDVRBVJGKWET-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5288197

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 389.75

Molecular Weight (Monoisotopic): 389.0415

AlogP: 2.51

#Rotatable Bonds: 7

Polar Surface Area: 142.56

Molecular Species: ACID

HBA: 6

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 9

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 2.95

CX Basic pKa: ┄

CX LogP: 2.49

CX LogD: -0.99

Aromatic Rings: 2

Heavy Atoms: 27

QED Weighted: 0.55

Np Likeness Score: -1.79

References

1. Kousaxidis A, Petrou A, Lavrentaki V, Fesatidou M, Nicolaou I, Geronikaki A..  (2020)  Aldose reductase and protein tyrosine phosphatase 1B inhibitors as a promising therapeutic approach for diabetes mellitus.,  207  [PMID:32871344] [10.1016/j.ejmech.2020.112742]

Source

Source(1):

• Scientific Literature