ID: ALA3228809

Max Phase: Preclinical

Molecular Formula: C18H27N3O

Molecular Weight: 301.43

Molecule Type: Small molecule

Representations

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

Standard InChI:  InChI=1S/C18H27N3O/c1-12(2)20(13(3)4)9-10-21-17(22)8-7-16-14(5)11-15(6)19-18(16)21/h7-8,11-13H,9-10H2,1-6H3

Standard InChI Key:  DMAVWHMFMKGVEG-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: 301.43

Molecular Weight (Monoisotopic): 301.2154

AlogP: 3.13

#Rotatable Bonds: 5

Polar Surface Area: 38.13

Molecular Species: BASE

HBA: 4

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 4

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 9.20

CX LogP: 3.05

CX LogD: 1.25

Aromatic Rings: 2

Heavy Atoms: 22

QED Weighted: 0.85

Np Likeness Score: -1.41

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