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ID: ALA4859691
Max Phase: Preclinical
Molecular Formula: C39H62O8
Molecular Weight: 658.92
Molecule Type: Unknown
Associated Items:
Representations
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]3CC[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/C39H62O8/c1-21(8-12-32(41)42)26-10-11-29-33-30(14-17-37(26,29)5)36(4)16-13-25(19-24(36)20-31(33)40)43-34-23(3)28-9-7-22(2)27-15-18-38(6)45-35(44-34)39(27,28)47-46-38/h21-31,33-35,40H,7-20H2,1-6H3,(H,41,42)/t21-,22-,23-,24+,25-,26-,27+,28+,29+,30+,31+,33+,34+,35-,36+,37-,38+,39-/m1/s1
Standard InChI Key: ZTPKCMSHVVATOJ-JHWQQEMVSA-N
Associated Targets(Human)
HeLa (62764 Activities)
K562 (73714 Activities)
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HepG2 (196354 Activities)
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PC-3 (62116 Activities)
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Jurkat (10389 Activities)
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786-0 (47912 Activities)
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MCF7 (126967 Activities)
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NCI-H441 (233 Activities)
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OV-90 (20 Activities)
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HCT-116 (91556 Activities)
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RCC4 (73 Activities)
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RCC4/VHL (23 Activities)
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U2OS (164939 Activities)
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U-87 MG (3946 Activities)
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Kasumi 1 (420 Activities)
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A549 (127892 Activities)
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Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Unknown | Topical: No | First In Class: No | Black Box: No |
| Chirality: No | Availability: No | Prodrug: No |
Drug Indications
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
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Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Properties
| Molecular Weight: 658.92 | Molecular Weight (Monoisotopic): 658.4445 | AlogP: 7.71 | #Rotatable Bonds: 6 |
| Polar Surface Area: 103.68 | Molecular Species: ACID | HBA: 7 | HBD: 2 |
| #RO5 Violations: 2 | HBA (Lipinski): 8 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 4.60 | CX Basic pKa: | CX LogP: 7.71 | CX LogD: 4.98 |
| Aromatic Rings: 0 | Heavy Atoms: 47 | QED Weighted: 0.22 | Np Likeness Score: 2.88 |
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] |
Source
Source(1):