6-(4-Fluorophenyl)-5-[4-quinolin-2-ylmethoxy)phenyl]-pyridine-2(1H)-one

ID: ALA3634745

Chembl Id: CHEMBL3634745

PubChem CID: 122196341

Max Phase: Preclinical

Molecular Formula: C27H19FN2O2

Molecular Weight: 422.46

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=c1ccc(-c2ccc(OCc3ccc4ccccc4n3)cc2)c(-c2ccc(F)cc2)[nH]1

Standard InChI:  InChI=1S/C27H19FN2O2/c28-21-10-5-20(6-11-21)27-24(15-16-26(31)30-27)18-8-13-23(14-9-18)32-17-22-12-7-19-3-1-2-4-25(19)29-22/h1-16H,17H2,(H,30,31)

Standard InChI Key:  OOOKPENMJKOYJM-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3634745

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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: 422.46

Molecular Weight (Monoisotopic): 422.1431

AlogP: 5.98

#Rotatable Bonds: 5

Polar Surface Area: 54.98

Molecular Species: NEUTRAL

HBA: 3

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 4

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 10.78

CX Basic pKa: 3.17

CX LogP: 4.78

CX LogD: 4.78

Aromatic Rings: 5

Heavy Atoms: 32

QED Weighted: 0.38

Np Likeness Score: -0.70

References

1. Lingam VS, Dahale DH, Rathi VE, Shingote YB, Thakur RR, Mindhe AS, Kummari S, Khairatkar-Joshi N, Bajpai M, Shah DM, Sapalya RS, Gullapalli S, Gupta PK, Gudi GS, Jadhav SB, Pattem R, Thomas A..  (2015)  Design, Synthesis, and Pharmacological Evaluation of 5,6-Disubstituted Pyridin-2(1H)-one Derivatives as Phosphodiesterase 10A (PDE10A) Antagonists.,  58  (20): [PMID:26421921] [10.1021/acs.jmedchem.5b01240]

Source

Source(1):

• Scientific Literature