1-(2-(dicyclohexylamino)ethyl)-5,7-dimethyl-1,8-naphthyridin-2(1H)-one

ID: ALA3228810

Chembl Id: CHEMBL3228810

PubChem CID: 90668676

Max Phase: Preclinical

Molecular Formula: C24H35N3O

Molecular Weight: 381.56

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1cc(C)c2ccc(=O)n(CCN(C3CCCCC3)C3CCCCC3)c2n1

Standard InChI:  InChI=1S/C24H35N3O/c1-18-17-19(2)25-24-22(18)13-14-23(28)27(24)16-15-26(20-9-5-3-6-10-20)21-11-7-4-8-12-21/h13-14,17,20-21H,3-12,15-16H2,1-2H3

Standard InChI Key:  JHGWMHKFPNWBKN-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3228810

   1-[2-(Dicyclohexylamino)ethyl]-5,7-dimethyl-1,8-naphthyridin-2-one

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: 381.56

Molecular Weight (Monoisotopic): 381.2780

AlogP: 4.98

#Rotatable Bonds: 5

Polar Surface Area: 38.13

Molecular Species: BASE

HBA: 4

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 10.20

CX LogP: 5.10

CX LogD: 2.38

Aromatic Rings: 2

Heavy Atoms: 28

QED Weighted: 0.73

Np Likeness Score: -1.05

References

1. Bolhofer WA, Hoffman JM, Habecker CN, Pietruszkiewicz AM, Cragoe EJ, Torchiana ML..  (1979)  Inhibition of gastric acid secretion by 1,8-naphthyridin-2(1H)-ones.,  22  (3): [PMID:423213] [10.1021/jm00189a016]

Source

Source(1):

• Scientific Literature