ent-4-(4-methylphenyl)-2-oxo-8-propyl-1,2,5,6,7,8-hexahydro-1,6-naphthyridine-3-carbonitrile hydrochloride

ID: ALA5200395

Chembl Id: CHEMBL5200395

PubChem CID: 168290566

Max Phase: Preclinical

Molecular Formula: C19H22ClN3O

Molecular Weight: 307.40

Names and Identifiers

Canonical SMILES:  CCCC1CNCc2c1[nH]c(=O)c(C#N)c2-c1ccc(C)cc1.Cl

Standard InChI:  InChI=1S/C19H21N3O.ClH/c1-3-4-14-10-21-11-16-17(13-7-5-12(2)6-8-13)15(9-20)19(23)22-18(14)16;/h5-8,14,21H,3-4,10-11H2,1-2H3,(H,22,23);1H

Standard InChI Key:  IBIVNJVPIOCNDX-UHFFFAOYSA-N

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: 307.40

Molecular Weight (Monoisotopic): 307.1685

AlogP: 3.21

#Rotatable Bonds: 3

Polar Surface Area: 68.68

Molecular Species: BASE

HBA: 3

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 7.12

CX Basic pKa: 9.57

CX LogP: 1.15

CX LogD: 1.02

Aromatic Rings: 2

Heavy Atoms: 23

QED Weighted: 0.91

Np Likeness Score: -0.25

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