2-(4-Chlorophenyl)-4-imino-1,2-dihydronaphthalene-1,3,3(4H)-tricarbonitrile

ID: ALA2334115

Chembl Id: CHEMBL2334115

PubChem CID: 71575616

Max Phase: Preclinical

Molecular Formula: C19H11ClN4

Molecular Weight: 330.78

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  N#CC1c2ccccc2C(=N)C(C#N)(C#N)C1c1ccc(Cl)cc1

Standard InChI:  InChI=1S/C19H11ClN4/c20-13-7-5-12(6-8-13)17-16(9-21)14-3-1-2-4-15(14)18(24)19(17,10-22)11-23/h1-8,16-17,24H

Standard InChI Key:  FVSFCKJVZJBUBU-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA2334115

   2-(4-Chlorophenyl)-4-imino-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: 330.78

Molecular Weight (Monoisotopic): 330.0672

AlogP: 4.15

#Rotatable Bonds: 1

Polar Surface Area: 95.22

Molecular Species: NEUTRAL

HBA: 4

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 12.26

CX Basic pKa: 6.27

CX LogP: 3.20

CX LogD: 3.17

Aromatic Rings: 2

Heavy Atoms: 24

QED Weighted: 0.85

Np Likeness Score: -0.41

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