ID: ALA3228804

Max Phase: Preclinical

Molecular Formula: C12H15N3O

Molecular Weight: 217.27

Molecule Type: Small molecule

Associated Items:

Representations

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

Standard InChI:  InChI=1S/C12H15N3O/c1-8-7-9(2)14-12-10(8)3-4-11(16)15(12)6-5-13/h3-4,7H,5-6,13H2,1-2H3

Standard InChI Key:  MTQSYXPWZZWFQF-UHFFFAOYSA-N

Associated Targets(non-human)

Canis familiaris 36305 Activities

Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Histamine H2 receptor 143 Activities

Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Molecule Features

Natural Product: NoOral: NoChemical Probe: NoParenteral: No
Molecule Type: Small moleculeTopical: NoFirst In Class: NoBlack Box: No
Chirality: NoAvailability: NoProdrug: No

Drug Indications

MESH IDMESH Heading EFO IDsEFO TermsMax Phase for IndicationReferences

Mechanisms of Action

Mechanism of ActionAction Typetarget IDTarget NameTarget TypeTarget OrganismBinding Site NameReferences

Properties

Molecular Weight: 217.27Molecular Weight (Monoisotopic): 217.1215AlogP: 0.97#Rotatable Bonds: 2
Polar Surface Area: 60.91Molecular Species: BASEHBA: 4HBD: 1
#RO5 Violations: 0HBA (Lipinski): 4HBD (Lipinski): 2#RO5 Violations (Lipinski): 0
CX Acidic pKa: CX Basic pKa: 8.99CX LogP: 0.69CX LogD: -0.90
Aromatic Rings: 2Heavy Atoms: 16QED Weighted: 0.82Np Likeness Score: -1.22

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