ID: ALA3988876
Max Phase: Preclinical
Molecular Formula: C13H12N4
Molecular Weight: 224.27
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCn1c(-c2ccncc2)nc2cnccc21
Standard InChI: InChI=1S/C13H12N4/c1-2-17-12-5-8-15-9-11(12)16-13(17)10-3-6-14-7-4-10/h3-9H,2H2,1H3
Standard InChI Key: WBPBRVGKZKRPSZ-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: 224.27 | Molecular Weight (Monoisotopic): 224.1062 | AlogP: 2.51 | #Rotatable Bonds: 2 |
| Polar Surface Area: 43.60 | 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: 5.18 | CX LogP: 1.43 | CX LogD: 1.43 |
| Aromatic Rings: 3 | Heavy Atoms: 17 | QED Weighted: 0.67 | Np Likeness Score: -1.47 |
References
| 1. Simon Townson and Suzanne Gokool. GlaxoSmithKline Published Kinase Inhibitor Set 2 Onchocerca lienalis Screening Data, [10.6019/CHEMBL3988181] |
Source
Source(1):