ID: ALA2334128

Max Phase: Preclinical

Molecular Formula: C15H11ClN4O

Molecular Weight: 298.73

Molecule Type: Small molecule

Representations

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

Standard InChI:  InChI=1S/C15H11ClN4O/c16-11-5-7-12(8-6-11)19-20-14(15(18)21)13-4-2-1-3-10(13)9-17/h1-8,14H,(H2,18,21)/b20-19+

Standard InChI Key:  FQEWPYUPTJLIEF-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: 298.73

Molecular Weight (Monoisotopic): 298.0621

AlogP: 3.52

#Rotatable Bonds: 4

Polar Surface Area: 91.60

Molecular Species: NEUTRAL

HBA: 4

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 11.11

CX Basic pKa:

CX LogP: 3.35

CX LogD: 3.35

Aromatic Rings: 2

Heavy Atoms: 21

QED Weighted: 0.87

Np Likeness Score: -1.11

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