ID: ALA2334123

Max Phase: Preclinical

Molecular Formula: C15H9ClN4

Molecular Weight: 280.72

Molecule Type: Small molecule

Representations

Canonical SMILES:  N#Cc1ccccc1C(C#N)/N=N/c1ccc(Cl)cc1

Standard InChI:  InChI=1S/C15H9ClN4/c16-12-5-7-13(8-6-12)19-20-15(10-18)14-4-2-1-3-11(14)9-17/h1-8,15H/b20-19+

Standard InChI Key:  XWHZYPGETYJAGE-FMQUCBEESA-N

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

Properties

Molecular Weight: 280.72

Molecular Weight (Monoisotopic): 280.0516

AlogP: 4.56

#Rotatable Bonds: 3

Polar Surface Area: 72.30

Molecular Species: NEUTRAL

HBA: 4

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 4

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa:

CX LogP: 4.22

CX LogD: 4.22

Aromatic Rings: 2

Heavy Atoms: 20

QED Weighted: 0.77

Np Likeness Score: -1.20

References

1. Fadda AA, Afsah el-SM, Awad RS..  (2013)  Synthesis and antimicrobial activity of some new benzo and naphthonitrile derivatives.,  60  [PMID:23318903] [10.1016/j.ejmech.2012.11.017]

Source

Source(1):

• Scientific Literature