2-(5,7-dimethyl-2-oxo-1,8-naphthyridin-1(2H)-yl)-N,N,N-trimethylethanaminium iodide

ID: ALA3228815

Chembl Id: CHEMBL3228815

PubChem CID: 90668679

Max Phase: Preclinical

Molecular Formula: C15H22IN3O

Molecular Weight: 260.36

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1cc(C)c2ccc(=O)n(CC[N+](C)(C)C)c2n1.[I-]

Standard InChI:  InChI=1S/C15H22N3O.HI/c1-11-10-12(2)16-15-13(11)6-7-14(19)17(15)8-9-18(3,4)5;/h6-7,10H,8-9H2,1-5H3;1H/q+1;/p-1

Standard InChI Key:  JIDGDMLQTCWXRU-UHFFFAOYSA-M

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: 260.36

Molecular Weight (Monoisotopic): 260.1757

AlogP: 1.72

#Rotatable Bonds: 3

Polar Surface Area: 34.89

Molecular Species: NEUTRAL

HBA: 3

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 3.85

CX LogP: -2.66

CX LogD: -2.66

Aromatic Rings: 2

Heavy Atoms: 19

QED Weighted: 0.79

Np Likeness Score: -0.78

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