SID24790141

ID: ALA1432590

Chembl Id: CHEMBL1432590

PubChem CID: 3128192

Max Phase: Preclinical

Molecular Formula: C13H7ClN4O5

Molecular Weight: 334.68

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=C(O)c1cccc(Nc2cc(Cl)c3nonc3c2[N+](=O)[O-])c1

Standard InChI:  InChI=1S/C13H7ClN4O5/c14-8-5-9(12(18(21)22)11-10(8)16-23-17-11)15-7-3-1-2-6(4-7)13(19)20/h1-5,15H,(H,19,20)

Standard InChI Key:  WDNYVUHYGPZUQZ-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA1432590

   3-[(7-Chloro-4-nitro-2,1,3-benzoxadiazol-5-yl)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: 334.68

Molecular Weight (Monoisotopic): 334.0105

AlogP: 3.23

#Rotatable Bonds: 4

Polar Surface Area: 131.39

Molecular Species: ACID

HBA: 7

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 9

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 4.75

CX Basic pKa: ┄

CX LogP: 4.26

CX LogD: 1.66

Aromatic Rings: 3

Heavy Atoms: 23

QED Weighted: 0.55

Np Likeness Score: -1.62

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays