SID17517113

ID: ALA1388639

Chembl Id: CHEMBL1388639

PubChem CID: 6109309

Max Phase: Preclinical

Molecular Formula: C18H14ClN3O3

Molecular Weight: 355.78

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC(NC(=O)/C(C#N)=C/c1ccc(Cl)c([N+](=O)[O-])c1)c1ccccc1

Standard InChI:  InChI=1S/C18H14ClN3O3/c1-12(14-5-3-2-4-6-14)21-18(23)15(11-20)9-13-7-8-16(19)17(10-13)22(24)25/h2-10,12H,1H3,(H,21,23)/b15-9+

Standard InChI Key:  KIZGUZNDUXESAE-OQLLNIDSSA-N

Alternative Forms

1. Parent:

   

   ALA1388639

   (E)-3-(4-chloro-3-nitrophenyl)-2-cyano-N-(1-phenylethyl)prop-2-enamide

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: 355.78

Molecular Weight (Monoisotopic): 355.0724

AlogP: 4.03

#Rotatable Bonds: 5

Polar Surface Area: 96.03

Molecular Species: NEUTRAL

HBA: 4

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 11.92

CX Basic pKa:

CX LogP: 4.05

CX LogD: 4.05

Aromatic Rings: 2

Heavy Atoms: 25

QED Weighted: 0.38

Np Likeness Score: -1.61

References

1. PubChem BioAssay data set, 

2. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays