ID: ALA2334105

Max Phase: Preclinical

Molecular Formula: C19H16N4O2

Molecular Weight: 332.36

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCOC(=O)c1c2[nH]c(=N)c3ccccc3c2nn1-c1ccccc1

Standard InChI:  InChI=1S/C19H16N4O2/c1-2-25-19(24)17-16-15(22-23(17)12-8-4-3-5-9-12)13-10-6-7-11-14(13)18(20)21-16/h3-11H,2H2,1H3,(H2,20,21)

Standard InChI Key:  RLSVSTROLMBHHN-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: 332.36

Molecular Weight (Monoisotopic): 332.1273

AlogP: 3.16

#Rotatable Bonds: 3

Polar Surface Area: 83.76

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: 8.46

CX LogP: 4.15

CX LogD: 3.08

Aromatic Rings: 4

Heavy Atoms: 25

QED Weighted: 0.57

Np Likeness Score: -0.83

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