ID: ALA4090461
Max Phase: Preclinical
Molecular Formula: C12H17N3O2
Molecular Weight: 235.29
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1nc(OC2CCC2)nc(N2CCC2)c1O
Standard InChI: InChI=1S/C12H17N3O2/c1-8-10(16)11(15-6-3-7-15)14-12(13-8)17-9-4-2-5-9/h9,16H,2-7H2,1H3
Standard InChI Key: HRAJDFYKYZEWSV-UHFFFAOYSA-N
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: 235.29 | Molecular Weight (Monoisotopic): 235.1321 | AlogP: 1.63 | #Rotatable Bonds: 3 |
| Polar Surface Area: 58.48 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 9.81 | CX Basic pKa: 6.47 | CX LogP: 1.90 | CX LogD: 1.85 |
| Aromatic Rings: 1 | Heavy Atoms: 17 | QED Weighted: 0.86 | Np Likeness Score: -0.41 |
References
| 1. Chevalier A, Khdour OM, Schmierer M, Bandyopadhyay I, Hecht SM.. (2017) Influence of substituent heteroatoms on the cytoprotective properties of pyrimidinol antioxidants., 25 (5): [PMID:28189395] [10.1016/j.bmc.2017.01.030] |
Source
Source(1):