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ID: ALA4642342
Max Phase: Preclinical
Molecular Formula: C21H25NO5
Molecular Weight: 371.43
Molecule Type: Unknown
Associated Items:
Representations Canonical SMILES: COc1cc2c(cc1OC)C([C@@H](C)c1ccc(OC)c(OC)c1O)=NCC2
Standard InChI: InChI=1S/C21H25NO5/c1-12(14-6-7-16(24-2)21(27-5)20(14)23)19-15-11-18(26-4)17(25-3)10-13(15)8-9-22-19/h6-7,10-12,23H,8-9H2,1-5H3/t12-/m0/s1
Standard InChI Key: MRIXQJHQZAJICE-LBPRGKRZSA-N
Associated Targets(Human) Associated Targets(non-human) Molecule Features Natural Product: NoOral: NoChemical Probe: NoParenteral: NoMolecule Type: UnknownTopical: 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
Properties Molecular Weight: 371.43Molecular Weight (Monoisotopic): 371.1733AlogP: 3.58#Rotatable Bonds: 6Polar Surface Area: 69.51Molecular Species: NEUTRALHBA: 6HBD: 1#RO5 Violations: 0HBA (Lipinski): 6HBD (Lipinski): 1#RO5 Violations (Lipinski): 0CX Acidic pKa: 9.78CX Basic pKa: 5.85CX LogP: 3.25CX LogD: 3.24Aromatic Rings: 2Heavy Atoms: 27QED Weighted: 0.84Np Likeness Score: 0.72
References 1. Wang LY, Qiu BL, Xia H, Xia GY, Xiao BB, Zhang JF, Zhong WC, Lin S.. (2020) Yanhusanines A-F, Isoquinoline-Derived Alkaloid Enantiomers from Corydalis yanhusuo and Their Biological Activity., 83 (2): [PMID:32058719 ] [10.1021/acs.jnatprod.9b01155 ]
