SID24797131

ID: ALA1385230

Chembl Id: CHEMBL1385230

PubChem CID: 1254149

Max Phase: Preclinical

Molecular Formula: C15H12ClNO4

Molecular Weight: 305.72

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COc1ccc(C(=O)Nc2cc(Cl)ccc2C(=O)O)cc1

Standard InChI:  InChI=1S/C15H12ClNO4/c1-21-11-5-2-9(3-6-11)14(18)17-13-8-10(16)4-7-12(13)15(19)20/h2-8H,1H3,(H,17,18)(H,19,20)

Standard InChI Key:  UFNAEXIQCXGJQL-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA1385230

   4-Chloro-2-[(4-methoxybenzoyl)amino]benzoic 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: 305.72

Molecular Weight (Monoisotopic): 305.0455

AlogP: 3.30

#Rotatable Bonds: 4

Polar Surface Area: 75.63

Molecular Species: ACID

HBA: 3

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 3.55

CX Basic pKa: ┄

CX LogP: 3.82

CX LogD: 0.46

Aromatic Rings: 2

Heavy Atoms: 21

QED Weighted: 0.91

Np Likeness Score: -1.19

References

1. PubChem BioAssay data set, 

2. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays