ID: ALA3989111
Max Phase: Preclinical
Molecular Formula: C22H15F5N4O3S
Molecular Weight: 396.42
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Nc1ncnc2scc(-c3ccc(NC(=O)Cc4cc(F)ccc4F)cc3)c12.O=C(O)C(F)(F)F
Standard InChI: InChI=1S/C20H14F2N4OS.C2HF3O2/c21-13-3-6-16(22)12(7-13)8-17(27)26-14-4-1-11(2-5-14)15-9-28-20-18(15)19(23)24-10-25-20;3-2(4,5)1(6)7/h1-7,9-10H,8H2,(H,26,27)(H2,23,24,25);(H,6,7)
Standard InChI Key: QWYMRJKHPJSOLY-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: 396.42 | Molecular Weight (Monoisotopic): 396.0856 | AlogP: 4.40 | #Rotatable Bonds: 4 |
| Polar Surface Area: 80.90 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 13.81 | CX Basic pKa: 4.07 | CX LogP: 4.06 | CX LogD: 4.06 |
| Aromatic Rings: 4 | Heavy Atoms: 28 | QED Weighted: 0.54 | Np Likeness Score: -2.04 |
References
| 1. Simon Townson and Suzanne Gokool. GlaxoSmithKline Published Kinase Inhibitor Set 2 Onchocerca lienalis Screening Data, [10.6019/CHEMBL3988181] |
Source
Source(1):