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2-(pyridin-4-yl)benzo[d]oxazole ID: ALA2269947
Chembl Id: CHEMBL2269947
Cas Number: 2295-47-8
PubChem CID: 16804
Max Phase: Preclinical
Molecular Formula: C12H8N2O
Molecular Weight: 196.21
Molecule Type: Small molecule
Associated Items:
Names and Identifiers Canonical SMILES: c1ccc2oc(-c3ccncc3)nc2c1
Standard InChI: InChI=1S/C12H8N2O/c1-2-4-11-10(3-1)14-12(15-11)9-5-7-13-8-6-9/h1-8H
Standard InChI Key: NSTYHODPDRPTRO-UHFFFAOYSA-N
Associated Targets(non-human) Molecule Features Natural Product: NoOral: NoChemical Probe: NoParenteral: NoMolecule Type: Small moleculeTopical: NoFirst In Class: NoBlack Box: NoChirality: NoAvailability: NoProdrug: No
Drug Indications MESH ID MESH Heading EFO IDs EFO Terms Max Phase for Indication References
Mechanisms of Action Mechanism of Action Action Type target ID Target Name Target Type Target Organism Binding Site Name References
Calculated Properties Molecular Weight: 196.21Molecular Weight (Monoisotopic): 196.0637AlogP: 2.89#Rotatable Bonds: 1Polar Surface Area: 38.92Molecular Species: NEUTRALHBA: 3HBD: ┄#RO5 Violations: ┄HBA (Lipinski): 3HBD (Lipinski): ┄#RO5 Violations (Lipinski): ┄CX Acidic pKa: ┄CX Basic pKa: 2.83CX LogP: 2.13CX LogD: 2.13Aromatic Rings: 3Heavy Atoms: 15QED Weighted: 0.60Np Likeness Score: -1.49
References 1. HISANO T, ICHIKAWA M, TSUMOTO K, TASAKI M. (1992) Synthesis of benzoxazoles, benzothiazoles and benzimidazoles and evaluation of their antifungal, insecticidal and herbicidal activities., 30 (8): [10.1248/cpb.30.2996 ]
