ID: ALA2334113

Max Phase: Preclinical

Molecular Formula: C16H13N5O

Molecular Weight: 291.31

Molecule Type: Small molecule

Representations

Canonical SMILES:  COc1ccc(-n2nc3[nH]c(=N)c4ccccc4c3n2)cc1

Standard InChI:  InChI=1S/C16H13N5O/c1-22-11-8-6-10(7-9-11)21-19-14-12-4-2-3-5-13(12)15(17)18-16(14)20-21/h2-9H,1H3,(H2,17,18,20)

Standard InChI Key:  NYHSAPRFIISYDX-UHFFFAOYSA-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: 291.31

Molecular Weight (Monoisotopic): 291.1120

AlogP: 2.39

#Rotatable Bonds: 2

Polar Surface Area: 79.58

Molecular Species: NEUTRAL

HBA: 5

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 6.52

CX LogP: 2.91

CX LogD: 2.86

Aromatic Rings: 4

Heavy Atoms: 22

QED Weighted: 0.59

Np Likeness Score: -0.74

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