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ID: ALA4643204
Max Phase: Preclinical
Molecular Formula: C22H27NO6
Molecular Weight: 401.46
Molecule Type: Unknown
Associated Items:
Representations Canonical SMILES: COc1cc2c(cc1OC)C([C@](C)(OC)c1ccc(OC)c(OC)c1O)=NCC2
Standard InChI: InChI=1S/C22H27NO6/c1-22(29-6,15-7-8-16(25-2)20(28-5)19(15)24)21-14-12-18(27-4)17(26-3)11-13(14)9-10-23-21/h7-8,11-12,24H,9-10H2,1-6H3/t22-/m1/s1
Standard InChI Key: QCPXRYKFJUHMHK-JOCHJYFZSA-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: 401.46Molecular Weight (Monoisotopic): 401.1838AlogP: 3.33#Rotatable Bonds: 7Polar Surface Area: 78.74Molecular Species: NEUTRALHBA: 7HBD: 1#RO5 Violations: 0HBA (Lipinski): 7HBD (Lipinski): 1#RO5 Violations (Lipinski): 0CX Acidic pKa: 9.51CX Basic pKa: 5.13CX LogP: 3.07CX LogD: 3.06Aromatic Rings: 2Heavy Atoms: 29QED Weighted: 0.77Np Likeness Score: 0.58
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 ]
