| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3233287
Max Phase: Preclinical
Molecular Formula: C22H27N3O3
Molecular Weight: 381.48
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](CNc3nc4ccccc4[nH]3)[C@@H]2CC1
Standard InChI: InChI=1S/C22H27N3O3/c1-13-6-5-11-22(2)19(28-22)18-14(10-9-13)15(20(26)27-18)12-23-21-24-16-7-3-4-8-17(16)25-21/h3-4,6-8,14-15,18-19H,5,9-12H2,1-2H3,(H2,23,24,25)/b13-6+/t14-,15-,18-,19+,22+/m0/s1
Standard InChI Key: SCMAWHHPUCZFAU-YSNGRLBWSA-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: 381.48 | Molecular Weight (Monoisotopic): 381.2052 | AlogP: 3.81 | #Rotatable Bonds: 3 |
| Polar Surface Area: 79.54 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 12.24 | CX Basic pKa: 6.82 | CX LogP: 3.58 | CX LogD: 3.49 |
| Aromatic Rings: 2 | Heavy Atoms: 28 | QED Weighted: 0.48 | Np Likeness Score: 1.68 |
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):