N-quinolin-2-yl benzamide

ID: ALA510929

Chembl Id: CHEMBL510929

PubChem CID: 2812454

Max Phase: Preclinical

Molecular Formula: C16H12N2O

Molecular Weight: 248.28

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=C(Nc1ccc2ccccc2n1)c1ccccc1

Standard InChI:  InChI=1S/C16H12N2O/c19-16(13-7-2-1-3-8-13)18-15-11-10-12-6-4-5-9-14(12)17-15/h1-11H,(H,17,18,19)

Standard InChI Key:  WPCHNALOYAPYPN-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA510929

   N-(2-quinolinyl)benzamide

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: 248.28

Molecular Weight (Monoisotopic): 248.0950

AlogP: 3.49

#Rotatable Bonds: 2

Polar Surface Area: 41.99

Molecular Species: NEUTRAL

HBA: 2

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 3

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 2.08

CX LogP: 3.82

CX LogD: 3.82

Aromatic Rings: 3

Heavy Atoms: 19

QED Weighted: 0.75

Np Likeness Score: -1.33

References

1. Heitman LH, van Veldhoven JP, Zweemer AM, Ye K, Brussee J, IJzerman AP..  (2008)  False positives in a reporter gene assay: identification and synthesis of substituted N-pyridin-2-ylbenzamides as competitive inhibitors of firefly luciferase.,  51  (15): [PMID:18646744] [10.1021/jm8004509]

2. PubChem BioAssay data set, 

Source

Source(2):

• Scientific Literature
• PubChem BioAssays