| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3233284
Max Phase: Preclinical
Molecular Formula: C19H26N2O3
Molecular Weight: 330.43
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](Cn3ccnc3C)[C@@H]2CC1
Standard InChI: InChI=1S/C19H26N2O3/c1-12-5-4-8-19(3)17(24-19)16-14(7-6-12)15(18(22)23-16)11-21-10-9-20-13(21)2/h5,9-10,14-17H,4,6-8,11H2,1-3H3/b12-5+/t14-,15-,16-,17+,19+/m0/s1
Standard InChI Key: CTWNCTXYIPPNSV-UXVJDGKFSA-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: 330.43 | Molecular Weight (Monoisotopic): 330.1943 | AlogP: 3.03 | #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: 7.34 | CX LogP: 2.37 | CX LogD: 2.13 |
| Aromatic Rings: 1 | Heavy Atoms: 24 | QED Weighted: 0.48 | Np Likeness Score: 1.86 |
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):