| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3233283
Max Phase: Preclinical
Molecular Formula: C18H24N2O3
Molecular Weight: 316.40
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@@H](Cn3ccnc3)[C@@H]2CC1
Standard InChI: InChI=1S/C18H24N2O3/c1-12-4-3-7-18(2)16(23-18)15-13(6-5-12)14(17(21)22-15)10-20-9-8-19-11-20/h4,8-9,11,13-16H,3,5-7,10H2,1-2H3/b12-4+/t13-,14-,15-,16+,18+/m0/s1
Standard InChI Key: YDUSSERGUGNXIE-KMCHJYMNSA-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: 316.40 | Molecular Weight (Monoisotopic): 316.1787 | AlogP: 2.72 | #Rotatable Bonds: 2 |
| 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: 6.78 | CX LogP: 2.25 | CX LogD: 2.18 |
| Aromatic Rings: 1 | Heavy Atoms: 23 | QED Weighted: 0.48 | Np Likeness Score: 1.99 |
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):