7-(2-Fluorophenyl)-4-methyl-1,2-dihydroquinolin-2-one

ID: ALA2381633

Chembl Id: CHEMBL2381633

PubChem CID: 71576800

Max Phase: Preclinical

Molecular Formula: C16H12FNO

Molecular Weight: 253.28

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1cc(=O)[nH]c2cc(-c3ccccc3F)ccc12

Standard InChI:  InChI=1S/C16H12FNO/c1-10-8-16(19)18-15-9-11(6-7-12(10)15)13-4-2-3-5-14(13)17/h2-9H,1H3,(H,18,19)

Standard InChI Key:  PPOQMSJVMJCEAI-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA2381633

   7-(2-Fluorophenyl)-4-Methylquinolin-2(1h)-One

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: 253.28

Molecular Weight (Monoisotopic): 253.0903

AlogP: 3.64

#Rotatable Bonds: 1

Polar Surface Area: 32.86

Molecular Species: NEUTRAL

HBA: 1

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 2

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 13.70

CX Basic pKa: ┄

CX LogP: 3.69

CX LogD: 3.69

Aromatic Rings: 3

Heavy Atoms: 19

QED Weighted: 0.71

Np Likeness Score: -0.78

References

1. Larsson EA, Jansson A, Ng FM, Then SW, Panicker R, Liu B, Sangthongpitag K, Pendharkar V, Tai SJ, Hill J, Dan C, Ho SY, Cheong WW, Poulsen A, Blanchard S, Lin GR, Alam J, Keller TH, Nordlund P..  (2013)  Fragment-based ligand design of novel potent inhibitors of tankyrases.,  56  (11): [PMID:23672613] [10.1021/jm400211f]

Source

Source(1):

• Scientific Literature