ID: ALA2408032
Chembl Id: CHEMBL2408032
PubChem CID: 53373129
Max Phase: Preclinical
Molecular Formula: C23H43N3O2
Molecular Weight: 393.62
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CCCCCCCCCCCCCCCCc1nc(N(C)C)nc(OC)c1O
Standard InChI: InChI=1S/C23H43N3O2/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21(27)22(28-4)25-23(24-20)26(2)3/h27H,5-19H2,1-4H3
Standard InChI Key: RPECBVXEYMRALH-UHFFFAOYSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| 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 |
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 393.62 | Molecular Weight (Monoisotopic): 393.3355 | AlogP: 6.28 | #Rotatable Bonds: 17 |
| Polar Surface Area: 58.48 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 10.49 | CX Basic pKa: 5.32 | CX LogP: 8.03 | CX LogD: 8.02 |
| Aromatic Rings: 1 | Heavy Atoms: 28 | QED Weighted: 0.32 | Np Likeness Score: -0.16 |
| 1. Khdour OM, Arce PM, Roy B, Hecht SM.. (2013) An optimized pyrimidinol multifunctional radical quencher., 4 (8): [PMID:24900738] [10.1021/ml400130z] |
| 2. Chevalier A, Alam MP, Khdour OM, Schmierer M, Arce PM, Cripe CD, Hecht SM.. (2016) Optimization of pyrimidinol antioxidants as mitochondrial protective agents: ATP production and metabolic stability., 24 (21): [PMID:27624526] [10.1016/j.bmc.2016.08.039] |
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