ID: ALA3634867

Max Phase: Preclinical

Molecular Formula: C29H21FN2O3

Molecular Weight: 464.50

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC(=O)Oc1ccc(-c2ccc(OCc3ccc4ccccc4n3)cc2)c(-c2ccc(F)cc2)n1

Standard InChI:  InChI=1S/C29H21FN2O3/c1-19(33)35-28-17-16-26(29(32-28)22-6-11-23(30)12-7-22)20-9-14-25(15-10-20)34-18-24-13-8-21-4-2-3-5-27(21)31-24/h2-17H,18H2,1H3

Standard InChI Key:  NMCWNZCOBPKTAG-UHFFFAOYSA-N

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

Properties

Molecular Weight: 464.50

Molecular Weight (Monoisotopic): 464.1536

AlogP: 6.61

#Rotatable Bonds: 6

Polar Surface Area: 61.31

Molecular Species: NEUTRAL

HBA: 5

HBD: 0

#RO5 Violations: 1

HBA (Lipinski): 5

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 1

CX Acidic pKa:

CX Basic pKa: 3.25

CX LogP: 6.59

CX LogD: 6.59

Aromatic Rings: 5

Heavy Atoms: 35

QED Weighted: 0.26

Np Likeness Score: -0.76

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