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ID: ALA4637953
Max Phase: Preclinical
Molecular Formula: C24H24F3NO7
Molecular Weight: 382.44
Molecule Type: Unknown
Associated Items:
Representations Canonical SMILES: COc1cc2cc[n+]3c(c2cc1OC)[C@@](C)(O)c1ccc(OC)c(OC)c1C3.O=C([O-])C(F)(F)F
Standard InChI: InChI=1S/C22H24NO5.C2HF3O2/c1-22(24)16-6-7-17(25-2)20(28-5)15(16)12-23-9-8-13-10-18(26-3)19(27-4)11-14(13)21(22)23;3-2(4,5)1(6)7/h6-11,24H,12H2,1-5H3;(H,6,7)/q+1;/p-1/t22-;/m0./s1
Standard InChI Key: VWQAAJKQNJEIPW-FTBISJDPSA-M
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: 382.44Molecular Weight (Monoisotopic): 382.1649AlogP: 2.78#Rotatable Bonds: 4Polar Surface Area: 61.03Molecular Species: NEUTRALHBA: 5HBD: 1#RO5 Violations: 0HBA (Lipinski): 6HBD (Lipinski): 1#RO5 Violations (Lipinski): 0CX Acidic pKa: 11.98CX Basic pKa: CX LogP: -2.00CX LogD: -2.00Aromatic Rings: 3Heavy Atoms: 28QED Weighted: 0.70Np Likeness Score: 0.77
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 ]
