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2-demethyl-isocorydione ID: ALA5270553
Chembl Id: CHEMBL5270553
Max Phase: Preclinical
Molecular Formula: C19H17NO5
Molecular Weight: 339.35
Associated Items:
Names and Identifiers Canonical SMILES: COC1=CC(=O)c2cc3c4c(cc(O)c(OC)c4c2C1=O)CCN3C
Standard InChI: InChI=1S/C19H17NO5/c1-20-5-4-9-6-13(22)19(25-3)17-15(9)11(20)7-10-12(21)8-14(24-2)18(23)16(10)17/h6-8,22H,4-5H2,1-3H3
Standard InChI Key: ACOMMRYCQCASIA-UHFFFAOYSA-N
Associated Targets(Human) Molecule Features Natural Product: NoOral: NoChemical Probe: NoParenteral: NoMolecule Type: Topical: 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: 339.35Molecular Weight (Monoisotopic): 339.1107AlogP: 2.46#Rotatable Bonds: 2Polar Surface Area: 76.07Molecular Species: NEUTRALHBA: 6HBD: 1#RO5 Violations: ┄HBA (Lipinski): 6HBD (Lipinski): 1#RO5 Violations (Lipinski): ┄CX Acidic pKa: 9.33CX Basic pKa: 2.27CX LogP: 1.76CX LogD: 1.76Aromatic Rings: 2Heavy Atoms: 25QED Weighted: 0.91Np Likeness Score: 1.76
References 1. Bai R, Yao C, Zhong Z, Ge J, Bai Z, Ye X, Xie T, Xie Y.. (2021) Discovery of natural anti-inflammatory alkaloids: Potential leads for the drug discovery for the treatment of inflammation., 213 [PMID:33454546 ] [10.1016/j.ejmech.2021.113165 ]
