ID: ALA3287210
Chembl Id: CHEMBL3287210
PubChem CID: 72704812
Max Phase: Preclinical
Molecular Formula: C16H13F3N2OS
Molecular Weight: 338.35
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CC(c1cccc(C(F)(F)F)c1)N1C(=O)CSc2cccnc21
Standard InChI: InChI=1S/C16H13F3N2OS/c1-10(11-4-2-5-12(8-11)16(17,18)19)21-14(22)9-23-13-6-3-7-20-15(13)21/h2-8,10H,9H2,1H3
Standard InChI Key: LRPBZJNZJSRNQB-UHFFFAOYSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| 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 |
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 338.35 | Molecular Weight (Monoisotopic): 338.0701 | AlogP: 4.30 | #Rotatable Bonds: 2 |
| Polar Surface Area: 33.20 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 1.98 | CX LogP: 3.49 | CX LogD: 3.49 |
| Aromatic Rings: 2 | Heavy Atoms: 23 | QED Weighted: 0.82 | Np Likeness Score: -1.57 |
| 1. Blass B.. (2014) Fused Thiazin-3-ones as KCa3.1 Inhibitors., 5 (5): [PMID:24900861] [10.1021/ml500090s] |
Source(1):
