| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3233288
Max Phase: Preclinical
Molecular Formula: C21H31N3O3
Molecular Weight: 373.50
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](CNCCCn3ccnc3)[C@@H]2CC1
Standard InChI: InChI=1S/C21H31N3O3/c1-15-5-3-8-21(2)19(27-21)18-16(7-6-15)17(20(25)26-18)13-22-9-4-11-24-12-10-23-14-24/h5,10,12,14,16-19,22H,3-4,6-9,11,13H2,1-2H3/b15-5+/t16-,17-,18-,19+,21+/m0/s1
Standard InChI Key: NOMMIEDMDYSMDJ-UPRATSSLSA-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: 373.50 | Molecular Weight (Monoisotopic): 373.2365 | AlogP: 2.70 | #Rotatable Bonds: 6 |
| Polar Surface Area: 68.68 | Molecular Species: BASE | HBA: 6 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 9.94 | CX LogP: 1.94 | CX LogD: -0.56 |
| Aromatic Rings: 1 | Heavy Atoms: 27 | QED Weighted: 0.36 | Np Likeness Score: 1.61 |
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):