ID: ALA3228795

Max Phase: Preclinical

Molecular Formula: C14H19N3O

Molecular Weight: 245.33

Molecule Type: Small molecule

Representations

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

Standard InChI:  InChI=1S/C14H19N3O/c1-10-9-11(2)15-14-12(10)5-6-13(18)17(14)8-7-16(3)4/h5-6,9H,7-8H2,1-4H3

Standard InChI Key:  YRUUKQCACKJPKY-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: 245.33

Molecular Weight (Monoisotopic): 245.1528

AlogP: 1.57

#Rotatable Bonds: 3

Polar Surface Area: 38.13

Molecular Species: NEUTRAL

HBA: 4

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 4

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 8.08

CX LogP: 1.50

CX LogD: 0.74

Aromatic Rings: 2

Heavy Atoms: 18

QED Weighted: 0.82

Np Likeness Score: -1.54

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