SID4263223

ID: ALA3195899

Chembl Id: CHEMBL3195899

PubChem CID: 5294167

Max Phase: Preclinical

Molecular Formula: C16H11ClN4O

Molecular Weight: 310.74

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  N#C/C(=C(\O)Nc1cccc(Cl)c1)c1nc2ccccc2[nH]1

Standard InChI:  InChI=1S/C16H11ClN4O/c17-10-4-3-5-11(8-10)19-16(22)12(9-18)15-20-13-6-1-2-7-14(13)21-15/h1-8,19,22H,(H,20,21)/b16-12+

Standard InChI Key:  JZHIXRVDMIFDOU-FOWTUZBSSA-N

Alternative Forms

1. Parent:

   

   ALA3195899

   N-(3-chlorophenyl)-2-cyano-2-(1,3-dihydro-2H-benzimidazol-2-ylidene)acetamide

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: 310.74

Molecular Weight (Monoisotopic): 310.0621

AlogP: 4.08

#Rotatable Bonds: 3

Polar Surface Area: 84.73

Molecular Species: ACID

HBA: 4

HBD: 3

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): 3

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 6.14

CX Basic pKa: 3.24

CX LogP: 3.82

CX LogD: 2.53

Aromatic Rings: 3

Heavy Atoms: 22

QED Weighted: 0.50

Np Likeness Score: -1.56

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays