| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3334834
Max Phase: Preclinical
Molecular Formula: C18H22N2O4
Molecular Weight: 330.38
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: C[C@@]12CC/C=C(/CO)CC[C@@H]3/C(=C\c4ncc[nH]4)C(=O)O[C@@H]3[C@@H]1O2
Standard InChI: InChI=1S/C18H22N2O4/c1-18-6-2-3-11(10-21)4-5-12-13(9-14-19-7-8-20-14)17(22)23-15(12)16(18)24-18/h3,7-9,12,15-16,21H,2,4-6,10H2,1H3,(H,19,20)/b11-3+,13-9+/t12-,15+,16+,18-/m1/s1
Standard InChI Key: RHFHUQDAYDLLLU-GRXXSZAXSA-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: 330.38 | Molecular Weight (Monoisotopic): 330.1580 | AlogP: 1.98 | #Rotatable Bonds: 2 |
| Polar Surface Area: 87.74 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 12.59 | CX Basic pKa: 6.36 | CX LogP: 1.50 | CX LogD: 1.47 |
| Aromatic Rings: 1 | Heavy Atoms: 24 | QED Weighted: 0.37 | Np Likeness Score: 2.20 |
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):