SID26731542

ID: ALA1344422

Chembl Id: CHEMBL1344422

PubChem CID: 368866

Max Phase: Preclinical

Molecular Formula: C17H12N2O2

Molecular Weight: 276.30

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1ccc(-c2cc(-c3ccco3)c(C#N)c(O)n2)cc1

Standard InChI:  InChI=1S/C17H12N2O2/c1-11-4-6-12(7-5-11)15-9-13(16-3-2-8-21-16)14(10-18)17(20)19-15/h2-9H,1H3,(H,19,20)

Standard InChI Key:  DZDATXSRPCXDQF-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA1344422

   4-(2-Furyl)-6-(4-methylphenyl)-2-oxo-1,2-dihydro-3-pyridinecarbonitrile

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: 276.30

Molecular Weight (Monoisotopic): 276.0899

AlogP: 3.89

#Rotatable Bonds: 2

Polar Surface Area: 70.05

Molecular Species: NEUTRAL

HBA: 4

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 9.60

CX Basic pKa: ┄

CX LogP: 4.16

CX LogD: 4.15

Aromatic Rings: 3

Heavy Atoms: 21

QED Weighted: 0.77

Np Likeness Score: -1.41

References

1. PubChem BioAssay data set, 

2. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays