ID: ALA3287209
Chembl Id: CHEMBL3287209
PubChem CID: 72704809
Max Phase: Preclinical
Molecular Formula: C15H11F3N2O2S
Molecular Weight: 340.33
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: O=C1CSc2cccnc2N1Cc1cccc(OC(F)(F)F)c1
Standard InChI: InChI=1S/C15H11F3N2O2S/c16-15(17,18)22-11-4-1-3-10(7-11)8-20-13(21)9-23-12-5-2-6-19-14(12)20/h1-7H,8-9H2
Standard InChI Key: NCPJHYQGWPFKQN-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: 340.33 | Molecular Weight (Monoisotopic): 340.0493 | AlogP: 3.62 | #Rotatable Bonds: 3 |
| Polar Surface Area: 42.43 | 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: 2.01 | CX LogP: 3.63 | CX LogD: 3.63 |
| Aromatic Rings: 2 | Heavy Atoms: 23 | QED Weighted: 0.86 | Np Likeness Score: -1.69 |
| 1. Blass B.. (2014) Fused Thiazin-3-ones as KCa3.1 Inhibitors., 5 (5): [PMID:24900861] [10.1021/ml500090s] |
Source(1):
