ID: ALA2334117

Max Phase: Preclinical

Molecular Formula: C21H17N3O3

Molecular Weight: 359.39

Molecule Type: Small molecule

Representations

Canonical SMILES:  COc1cc(-c2c(C#N)c(N)c3ccccc3c2C#N)cc(OC)c1OC

Standard InChI:  InChI=1S/C21H17N3O3/c1-25-17-8-12(9-18(26-2)21(17)27-3)19-15(10-22)13-6-4-5-7-14(13)20(24)16(19)11-23/h4-9H,24H2,1-3H3

Standard InChI Key:  GDAPAYHQQXFMSD-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: 359.39

Molecular Weight (Monoisotopic): 359.1270

AlogP: 3.86

#Rotatable Bonds: 4

Polar Surface Area: 101.29

Molecular Species: NEUTRAL

HBA: 6

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa:

CX LogP: 3.02

CX LogD: 3.02

Aromatic Rings: 3

Heavy Atoms: 27

QED Weighted: 0.71

Np Likeness Score: -0.13

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