| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3334831
Max Phase: Preclinical
Molecular Formula: C22H23F3O4
Molecular Weight: 408.42
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: C[C@@]12CC/C=C(/CO)CC[C@@H]3/C(=C\c4cccc(C(F)(F)F)c4)C(=O)O[C@@H]3[C@@H]1O2
Standard InChI: InChI=1S/C22H23F3O4/c1-21-9-3-5-13(12-26)7-8-16-17(20(27)28-18(16)19(21)29-21)11-14-4-2-6-15(10-14)22(23,24)25/h2,4-6,10-11,16,18-19,26H,3,7-9,12H2,1H3/b13-5+,17-11+/t16-,18+,19+,21-/m1/s1
Standard InChI Key: IQXBMVSQHHJAPE-QDLADFFFSA-N
Associated Targets(non-human)
Oocyte 84 Activities
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 |
|---|
Properties
| Molecular Weight: 408.42 | Molecular Weight (Monoisotopic): 408.1548 | AlogP: 4.28 | #Rotatable Bonds: 2 |
| Polar Surface Area: 59.06 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 4.27 | CX LogD: 4.27 |
| Aromatic Rings: 1 | Heavy Atoms: 29 | QED Weighted: 0.34 | Np Likeness Score: 1.59 |
References
| 1. Penthala NR, Bommagani S, Janganati V, MacNicol KB, Cragle CE, Madadi NR, Hardy LL, MacNicol AM, Crooks PA.. (2014) Heck products of parthenolide and melampomagnolide-B as anticancer modulators that modify cell cycle progression., 85 [PMID:25117652] [10.1016/j.ejmech.2014.08.022] |
Source
Source(1):