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pyrido[1,2-a]indole-6,9-dione ID: ALA4249932
Chembl Id: CHEMBL4249932
PubChem CID: 124013425
Max Phase: Preclinical
Molecular Formula: C12H7NO2
Molecular Weight: 197.19
Molecule Type: Small molecule
Associated Items:
Names and Identifiers Canonical SMILES: O=C1C=CC(=O)n2c1cc1ccccc12
Standard InChI: InChI=1S/C12H7NO2/c14-11-5-6-12(15)13-9-4-2-1-3-8(9)7-10(11)13/h1-7H
Standard InChI Key: ZOOJJCQXQUPDNN-UHFFFAOYSA-N
Associated Targets(Human) 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: 197.19Molecular Weight (Monoisotopic): 197.0477AlogP: 2.03#Rotatable Bonds: 0Polar Surface Area: 39.07Molecular Species: NEUTRALHBA: 3HBD: 0#RO5 Violations: 0HBA (Lipinski): 3HBD (Lipinski): 0#RO5 Violations (Lipinski): 0CX Acidic pKa: CX Basic pKa: CX LogP: 1.28CX LogD: 1.28Aromatic Rings: 2Heavy Atoms: 15QED Weighted: 0.65Np Likeness Score: -0.13
References 1. Dai J, Dan W, Zhang Y, He M, Wang J.. (2018) Design and synthesis of C10 modified and ring-truncated canthin-6-one analogues as effective membrane-active antibacterial agents., 28 (18): [PMID:30097370 ] [10.1016/j.bmcl.2018.06.001 ]
