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NA ID: ALA4862637
PubChem CID: 164623627
Max Phase: Preclinical
Molecular Formula: C39H62O9
Molecular Weight: 674.92
Molecule Type: Unknown
This compound is available for customization.
Associated Items:
Names and Identifiers Canonical SMILES: C[C@H]1[C@@H](O[C@@H]2CC[C@@]3(C)[C@@H](C2)C[C@@H](O)[C@@H]2[C@@H]3C[C@H](O)[C@]3(C)[C@@H]([C@H](C)CCC(=O)O)CC[C@@H]23)O[C@@H]2O[C@]3(C)CC[C@H]4[C@H](C)CC[C@@H]1[C@@]24OO3
Standard InChI: InChI=1S/C39H62O9/c1-20(8-12-32(42)43)25-10-11-28-33-29(19-31(41)38(25,28)6)36(4)15-13-24(17-23(36)18-30(33)40)44-34-22(3)27-9-7-21(2)26-14-16-37(5)46-35(45-34)39(26,27)48-47-37/h20-31,33-35,40-41H,7-19H2,1-6H3,(H,42,43)/t20-,21-,22-,23+,24-,25-,26+,27+,28+,29+,30-,31+,33+,34+,35-,36+,37+,38-,39-/m1/s1
Standard InChI Key: JZYCDNBRXQHIMA-GGWWRNHQSA-N
Molfile:
RDKit 2D
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19.9015 -20.2217 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
24.1982 -21.0663 0.0000 O 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: 674.92Molecular Weight (Monoisotopic): 674.4394AlogP: 6.68#Rotatable Bonds: 6Polar Surface Area: 123.91Molecular Species: ACIDHBA: 8HBD: 3#RO5 Violations: 2HBA (Lipinski): 9HBD (Lipinski): 3#RO5 Violations (Lipinski): 2CX Acidic pKa: 4.48CX Basic pKa: ┄CX LogP: 6.48CX LogD: 3.65Aromatic Rings: ┄Heavy Atoms: 48QED Weighted: 0.21Np Likeness Score: 3.13
References 1. Zou X, Liu C, Li C, Fu R, Xu W, Bian H, Dong X, Zhao X, Xu Z, Zhang J, Shen Z.. (2021) Study on the structure-activity relationship of dihydroartemisinin derivatives: Discovery, synthesis, and biological evaluation of dihydroartemisinin-bile acid conjugates as potential anticancer agents., 225 [PMID:34399390 ] [10.1016/j.ejmech.2021.113754 ]
