| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3334826
Max Phase: Preclinical
Molecular Formula: C21H25NO3
Molecular Weight: 339.44
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: C/C1=C\CC[C@@]2(C)O[C@@H]2[C@H]2OC(=O)/C(=C/c3ccc(N)cc3)[C@@H]2CC1
Standard InChI: InChI=1S/C21H25NO3/c1-13-4-3-11-21(2)19(25-21)18-16(10-5-13)17(20(23)24-18)12-14-6-8-15(22)9-7-14/h4,6-9,12,16,18-19H,3,5,10-11,22H2,1-2H3/b13-4+,17-12+/t16-,18-,19+,21+/m0/s1
Standard InChI Key: HNNRVVBAZAOKJD-QZKIWLEHSA-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: 339.44 | Molecular Weight (Monoisotopic): 339.1834 | AlogP: 3.87 | #Rotatable Bonds: 1 |
| Polar Surface Area: 64.85 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 3.87 | CX LogP: 3.85 | CX LogD: 3.85 |
| Aromatic Rings: 1 | Heavy Atoms: 25 | QED Weighted: 0.28 | Np Likeness Score: 2.37 |
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):