| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4088726
Max Phase: Preclinical
Molecular Formula: C21H27F3N2O6
Molecular Weight: 346.43
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: C=C1C(=O)O[C@H]2[C@H]1CC/C(C(=O)N1CCNCC1)=C\CC[C@@]1(C)O[C@@H]21.O=C(O)C(F)(F)F
Standard InChI: InChI=1S/C19H26N2O4.C2HF3O2/c1-12-14-6-5-13(17(22)21-10-8-20-9-11-21)4-3-7-19(2)16(25-19)15(14)24-18(12)23;3-2(4,5)1(6)7/h4,14-16,20H,1,3,5-11H2,2H3;(H,6,7)/b13-4+;/t14-,15-,16-,19+;/m0./s1
Standard InChI Key: ACTYTNNNGFRRLD-SKXDDKACSA-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 |
|---|
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: 346.43 | Molecular Weight (Monoisotopic): 346.1893 | AlogP: 1.17 | #Rotatable Bonds: 1 |
| Polar Surface Area: 71.17 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 7.82 | CX LogP: 1.37 | CX LogD: 0.81 |
| Aromatic Rings: 0 | Heavy Atoms: 25 | QED Weighted: 0.44 | Np Likeness Score: 2.05 |
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):