4-Imino-2-(4-methoxyphenyl)-1,2-dihydronaphthalene-1,3,3(4H)-tricarbonitrile

ID: ALA2334116

Chembl Id: CHEMBL2334116

PubChem CID: 71575715

Max Phase: Preclinical

Molecular Formula: C20H14N4O

Molecular Weight: 326.36

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COc1ccc(C2C(C#N)c3ccccc3C(=N)C2(C#N)C#N)cc1

Standard InChI:  InChI=1S/C20H14N4O/c1-25-14-8-6-13(7-9-14)18-17(10-21)15-4-2-3-5-16(15)19(24)20(18,11-22)12-23/h2-9,17-18,24H,1H3

Standard InChI Key:  UHRDWAYOAGFPRW-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA2334116

   4-Imino-2-(4-methoxyphenyl)-1,2-dihydronaphthalene-1,3,3-tricarbonitrile

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

Calculated Properties

Molecular Weight: 326.36

Molecular Weight (Monoisotopic): 326.1168

AlogP: 3.50

#Rotatable Bonds: 2

Polar Surface Area: 104.45

Molecular Species: NEUTRAL

HBA: 5

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 12.33

CX Basic pKa: 6.61

CX LogP: 2.44

CX LogD: 2.37

Aromatic Rings: 2

Heavy Atoms: 25

QED Weighted: 0.91

Np Likeness Score: -0.18

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