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3beta-Hydroxy-23-O-(4-trifluoromethylbenzoyl)-lup-20(29)-en-28-oic acid ID: ALA4546709
PubChem CID: 155552363
Max Phase: Preclinical
Molecular Formula: C38H51F3O5
Molecular Weight: 644.82
Molecule Type: Unknown
Associated Items:
Names and Identifiers Canonical SMILES: C=C(C)[C@@H]1CC[C@]2(C(=O)O)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](O)[C@@](C)(COC(=O)c6ccc(C(F)(F)F)cc6)[C@@H]5CC[C@]43C)[C@@H]12
Standard InChI: InChI=1S/C38H51F3O5/c1-22(2)25-13-18-37(32(44)45)20-19-35(5)26(30(25)37)11-12-28-33(3)16-15-29(42)34(4,27(33)14-17-36(28,35)6)21-46-31(43)23-7-9-24(10-8-23)38(39,40)41/h7-10,25-30,42H,1,11-21H2,2-6H3,(H,44,45)/t25-,26+,27+,28+,29-,30+,33-,34-,35+,36+,37-/m0/s1
Standard InChI Key: WTELNGRHBHTYAO-SRGXSZKGSA-N
Molfile:
RDKit 2D
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26.4101 -16.5182 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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25.1813 -17.2237 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24.7740 -16.5152 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
24.7714 -17.9306 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
24.3630 -17.2188 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
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M END Associated Targets(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
Calculated Properties Molecular Weight: 644.82Molecular Weight (Monoisotopic): 644.3689AlogP: 8.95#Rotatable Bonds: 5Polar Surface Area: 83.83Molecular Species: ACIDHBA: 4HBD: 2#RO5 Violations: 2HBA (Lipinski): 5HBD (Lipinski): 2#RO5 Violations (Lipinski): 2CX Acidic pKa: 4.75CX Basic pKa: ┄CX LogP: 8.73CX LogD: 6.13Aromatic Rings: 1Heavy Atoms: 46QED Weighted: 0.25Np Likeness Score: 2.03
References 1. Lu L, Zhang H, Liu J, Liu Y, Wang Y, Xu S, Zhu Z, Xu J.. (2019) Synthesis, biological evaluation and mechanism studies of C-23 modified 23-hydroxybetulinic acid derivatives as anticancer agents., 182 [PMID:31491611 ] [10.1016/j.ejmech.2019.111659 ]