ID: ALA2334107

Max Phase: Preclinical

Molecular Formula: C20H18N4O2

Molecular Weight: 346.39

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCOC(=O)c1c2[nH]c(=N)c3ccccc3c2nn1-c1ccc(C)cc1

Standard InChI:  InChI=1S/C20H18N4O2/c1-3-26-20(25)18-17-16(14-6-4-5-7-15(14)19(21)22-17)23-24(18)13-10-8-12(2)9-11-13/h4-11H,3H2,1-2H3,(H2,21,22)

Standard InChI Key:  MWJUXOHMZQURAV-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: 346.39

Molecular Weight (Monoisotopic): 346.1430

AlogP: 3.47

#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: 4.67

CX LogD: 3.59

Aromatic Rings: 4

Heavy Atoms: 26

QED Weighted: 0.56

Np Likeness Score: -0.93

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