ID: ALA3989172
Max Phase: Preclinical
Molecular Formula: C18H17N3O
Molecular Weight: 291.35
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1ccc(-c2nc3n(c2-c2ccncc2)CCC3)cc1
Standard InChI: InChI=1S/C18H17N3O/c1-22-15-6-4-13(5-7-15)17-18(14-8-10-19-11-9-14)21-12-2-3-16(21)20-17/h4-11H,2-3,12H2,1H3
Standard InChI Key: UIJWMSUSZQORDJ-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: 291.35 | Molecular Weight (Monoisotopic): 291.1372 | AlogP: 3.57 | #Rotatable Bonds: 3 |
| Polar Surface Area: 39.94 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 5.61 | CX LogP: 2.65 | CX LogD: 2.65 |
| Aromatic Rings: 3 | Heavy Atoms: 22 | QED Weighted: 0.74 | Np Likeness Score: -0.86 |
References
| 1. Simon Townson and Suzanne Gokool. GlaxoSmithKline Published Kinase Inhibitor Set 2 Onchocerca lienalis Screening Data, [10.6019/CHEMBL3988181] |
Source
Source(1):