| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3334829
Max Phase: Preclinical
Molecular Formula: C21H25NO4
Molecular Weight: 355.43
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: C[C@@]12CC/C=C(/CO)CC[C@@H]3/C(=C\c4ccc(N)cc4)C(=O)O[C@@H]3[C@@H]1O2
Standard InChI: InChI=1S/C21H25NO4/c1-21-10-2-3-14(12-23)6-9-16-17(11-13-4-7-15(22)8-5-13)20(24)25-18(16)19(21)26-21/h3-5,7-8,11,16,18-19,23H,2,6,9-10,12,22H2,1H3/b14-3+,17-11+/t16-,18+,19+,21-/m1/s1
Standard InChI Key: AZEXPVZYRATMPE-VBFOPHLNSA-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: 355.43 | Molecular Weight (Monoisotopic): 355.1784 | AlogP: 2.84 | #Rotatable Bonds: 2 |
| Polar Surface Area: 85.08 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 3.87 | CX LogP: 2.56 | CX LogD: 2.56 |
| Aromatic Rings: 1 | Heavy Atoms: 26 | QED Weighted: 0.28 | Np Likeness Score: 2.31 |
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):