6-(2-(indolin-1-yl)-2-oxoethyl)-2-oxo-8-propyl-4-(p-tolyl)-1,2,5,6,7,8-hexahydro-1,6-naphthyridine-3-carbonitrile

ID: ALA5205373

Chembl Id: CHEMBL5205373

PubChem CID: 168296932

Max Phase: Preclinical

Molecular Formula: C29H30N4O2

Molecular Weight: 466.59

Names and Identifiers

Canonical SMILES:  CCCC1CN(CC(=O)N2CCc3ccccc32)Cc2c1[nH]c(=O)c(C#N)c2-c1ccc(C)cc1

Standard InChI:  InChI=1S/C29H30N4O2/c1-3-6-22-16-32(18-26(34)33-14-13-20-7-4-5-8-25(20)33)17-24-27(21-11-9-19(2)10-12-21)23(15-30)29(35)31-28(22)24/h4-5,7-12,22H,3,6,13-14,16-18H2,1-2H3,(H,31,35)

Standard InChI Key:  TVUOEVCKUGISBU-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5205373

   ---

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: 466.59

Molecular Weight (Monoisotopic): 466.2369

AlogP: 4.51

#Rotatable Bonds: 5

Polar Surface Area: 80.20

Molecular Species: NEUTRAL

HBA: 4

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 6.70

CX Basic pKa: 8.01

CX LogP: 2.71

CX LogD: 2.78

Aromatic Rings: 3

Heavy Atoms: 35

QED Weighted: 0.60

Np Likeness Score: -0.93

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