SID47204086

ID: ALA1470568

Chembl Id: CHEMBL1470568

PubChem CID: 9586790

Max Phase: Preclinical

Molecular Formula: C14H12ClN3O2

Molecular Weight: 289.72

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1ccc(C(=O)O/N=C(\N)c2ccccn2)c(Cl)c1

Standard InChI:  InChI=1S/C14H12ClN3O2/c1-9-5-6-10(11(15)8-9)14(19)20-18-13(16)12-4-2-3-7-17-12/h2-8H,1H3,(H2,16,18)

Standard InChI Key:  BVJVZKQFDVHEOM-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA1470568

   [(Z)-[amino(pyridin-2-yl)methylidene]amino] 2-chloro-4-methylbenzoate

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: 289.72

Molecular Weight (Monoisotopic): 289.0618

AlogP: 2.52

#Rotatable Bonds: 3

Polar Surface Area: 77.57

Molecular Species: NEUTRAL

HBA: 4

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 2.64

CX LogP: 3.37

CX LogD: 3.37

Aromatic Rings: 2

Heavy Atoms: 20

QED Weighted: 0.41

Np Likeness Score: -1.77

References

1. PubChem BioAssay data set, 

2. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays