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ID: ALA4463727
Max Phase: Preclinical
Molecular Formula: C26H30O7
Molecular Weight: 454.52
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: C=C1C(=O)O[C@H]2[C@H]1CC/C(COC(=O)/C=C/c1c(OC)cccc1OC)=C\CC[C@@]1(C)O[C@@H]21
Standard InChI: InChI=1S/C26H30O7/c1-16-18-11-10-17(7-6-14-26(2)24(33-26)23(18)32-25(16)28)15-31-22(27)13-12-19-20(29-3)8-5-9-21(19)30-4/h5,7-9,12-13,18,23-24H,1,6,10-11,14-15H2,2-4H3/b13-12+,17-7+/t18-,23-,24-,26+/m0/s1
Standard InChI Key: YVBBTBMJVZGTJA-HXCBHILRSA-N
Associated Targets(Human)
SUM-159-PT (149 Activities)
MCF7 (126967 Activities)
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CDK1 Tchem Cyclin-dependent kinase 1 (3927 Activities)
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CHEK1 Tchem Serine/threonine-protein kinase Chk1 (6846 Activities)
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CHEK2 Tchem Serine/threonine-protein kinase Chk2 (4015 Activities)
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Bcap37 (715 Activities)
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MDA-MB-231 (73002 Activities)
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Associated Targets(non-human)
NIH3T3 (5395 Activities)
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4T1 (1737 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: 454.52 | Molecular Weight (Monoisotopic): 454.1992 | AlogP: 4.02 | #Rotatable Bonds: 6 |
| Polar Surface Area: 83.59 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 4.51 | CX LogD: 4.51 |
| Aromatic Rings: 1 | Heavy Atoms: 33 | QED Weighted: 0.28 | Np Likeness Score: 2.09 |
References
| 1. Ge W, Hao X, Han F, Liu Z, Wang T, Wang M, Chen N, Ding Y, Chen Y, Zhang Q.. (2019) Synthesis and structure-activity relationship studies of parthenolide derivatives as potential anti-triple negative breast cancer agents., 166 [PMID:30739826] [10.1016/j.ejmech.2019.01.058] |
| 2. Yin L, Liu P, Jin Y, Ning Z, Yang Y, Gao H.. (2022) Ferroptosis-related small-molecule compounds in cancer therapy: Strategies and applications., 244 [PMID:36332549] [10.1016/j.ejmech.2022.114861] |
Source
Source(1):