| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3233285
Max Phase: Preclinical
Molecular Formula: C20H28N2O3
Molecular Weight: 344.46
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCc1nc(C)cn1C[C@@H]1C(=O)O[C@H]2[C@H]1CC/C=C/CC[C@@]1(C)O[C@H]21
Standard InChI: InChI=1S/C20H28N2O3/c1-4-16-21-13(2)11-22(16)12-15-14-9-7-5-6-8-10-20(3)18(25-20)17(14)24-19(15)23/h5-6,11,14-15,17-18H,4,7-10,12H2,1-3H3/b6-5+/t14-,15-,17-,18+,20+/m0/s1
Standard InChI Key: IZORMBINDZROFQ-CXUVVLIPSA-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: 344.46 | Molecular Weight (Monoisotopic): 344.2100 | AlogP: 3.20 | #Rotatable Bonds: 3 |
| Polar Surface Area: 56.65 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 7.08 | CX LogP: 2.96 | CX LogD: 2.79 |
| Aromatic Rings: 1 | Heavy Atoms: 25 | QED Weighted: 0.48 | Np Likeness Score: 1.35 |
References
| 1. Janganati V, Penthala NR, Cragle CE, MacNicol AM, Crooks PA.. (2014) Heterocyclic aminoparthenolide derivatives modulate G(2)-M cell cycle progression during Xenopus oocyte maturation., 24 (8): [PMID:24656611] [10.1016/j.bmcl.2014.02.067] |
Source
Source(1):