| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA4098312
Max Phase: Preclinical
Molecular Formula: C23H23F3O5
Molecular Weight: 436.43
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: C=C1C(=O)O[C@H]2[C@H]1CC/C(C(=O)OCc1ccc(C(F)(F)F)cc1)=C\CC[C@@]1(C)O[C@@H]21
Standard InChI: InChI=1S/C23H23F3O5/c1-13-17-10-7-15(4-3-11-22(2)19(31-22)18(17)30-20(13)27)21(28)29-12-14-5-8-16(9-6-14)23(24,25)26/h4-6,8-9,17-19H,1,3,7,10-12H2,2H3/b15-4+/t17-,18-,19-,22+/m0/s1
Standard InChI Key: FRNUAKICEQLTOK-RGERDNIZSA-N
Associated Targets(Human)
KG-1a 249 Activities
HL-60 67320 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Small molecule | 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: 436.43 | Molecular Weight (Monoisotopic): 436.1498 | AlogP: 4.50 | #Rotatable Bonds: 3 |
| Polar Surface Area: 65.13 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 5.24 | CX LogD: 5.24 |
| Aromatic Rings: 1 | Heavy Atoms: 31 | QED Weighted: 0.40 | Np Likeness Score: 1.72 |
References
| 1. Yang Z, Kuang B, Kang N, Ding Y, Ge W, Lian L, Gao Y, Wei Y, Chen Y, Zhang Q.. (2017) Synthesis and anti-acute myeloid leukemia activity of C-14 modified parthenolide derivatives., 127 [PMID:28068601] [10.1016/j.ejmech.2016.12.044] |
Source
Source(1):