4-(4-methylphenyl)-2-oxo-1,2,5,6,7,8-hexahydroquinoline-3-carbonitrile

ID: ALA5173800

Chembl Id: CHEMBL5173800

PubChem CID: 12652348

Max Phase: Preclinical

Molecular Formula: C17H16N2O

Molecular Weight: 264.33

Names and Identifiers

Canonical SMILES:  Cc1ccc(-c2c3c([nH]c(=O)c2C#N)CCCC3)cc1

Standard InChI:  InChI=1S/C17H16N2O/c1-11-6-8-12(9-7-11)16-13-4-2-3-5-15(13)19-17(20)14(16)10-18/h6-9H,2-5H2,1H3,(H,19,20)

Standard InChI Key:  DBNKKRQUWDRVKP-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5173800

   4-(4-methylphenyl)-2-oxo-5,6,7,8-tetrahydro-1H-quinoline-3-carbonitrile

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 264.33

Molecular Weight (Monoisotopic): 264.1263

AlogP: 3.10

#Rotatable Bonds: 1

Polar Surface Area: 56.65

Molecular Species: NEUTRAL

HBA: 2

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 3

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 7.85

CX Basic pKa: ┄

CX LogP: 2.81

CX LogD: 2.69

Aromatic Rings: 2

Heavy Atoms: 20

QED Weighted: 0.86

Np Likeness Score: -1.08

References

1. Meibom D, Micus S, Andreevski AL, Anlauf S, Bogner P, von Buehler CJ, Dieskau AP, Dreher J, Eitner F, Fliegner D, Follmann M, Gericke KM, Maassen S, Meyer J, Schlemmer KH, Steuber H, Tersteegen A, Wunder F..  (2022)  BAY-7081: A Potent, Selective, and Orally Bioavailable Cyanopyridone-Based PDE9A Inhibitor.,  65  (24.0): [PMID:36475653] [10.1021/acs.jmedchem.2c01267]

Source

Source(1):

• Scientific Literature