ID: ALA547471
Max Phase: Preclinical
Molecular Formula: C22H17N5S
Molecular Weight: 383.48
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cn1ccc(-c2cccc(Nc3ccnc4cc(-c5nccs5)ccc34)c2)n1
Standard InChI: InChI=1S/C22H17N5S/c1-27-11-8-19(26-27)15-3-2-4-17(13-15)25-20-7-9-23-21-14-16(5-6-18(20)21)22-24-10-12-28-22/h2-14H,1H3,(H,23,25)
Standard InChI Key: XXOXSVINRAKDIU-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: 383.48 | Molecular Weight (Monoisotopic): 383.1205 | AlogP: 5.50 | #Rotatable Bonds: 4 |
| Polar Surface Area: 55.63 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: 6.95 | CX LogP: 4.72 | CX LogD: 4.59 |
| Aromatic Rings: 5 | Heavy Atoms: 28 | QED Weighted: 0.44 | Np Likeness Score: -1.98 |
References
| 1. Simon Townson and Suzanne Gokool. GlaxoSmithKline Published Kinase Inhibitor Set 2 Onchocerca lienalis Screening Data, [10.6019/CHEMBL3988181] |
Source
Source(1):