ID: ALA4062485
Max Phase: Preclinical
Molecular Formula: C25H43N3O2
Molecular Weight: 417.64
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCCCCCCCCCCCCCc1nc(OC2CCC2)nc(N2CCC2)c1O
Standard InChI: InChI=1S/C25H43N3O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-18-22-23(29)24(28-19-15-20-28)27-25(26-22)30-21-16-14-17-21/h21,29H,2-20H2,1H3
Standard InChI Key: VQQBCIISDVGLQM-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: 417.64 | Molecular Weight (Monoisotopic): 417.3355 | AlogP: 6.57 | #Rotatable Bonds: 16 |
| 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: 9.74 | CX Basic pKa: 6.27 | CX LogP: 7.94 | CX LogD: 7.90 |
| Aromatic Rings: 1 | Heavy Atoms: 30 | QED Weighted: 0.31 | Np Likeness Score: -0.06 |
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):