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SID47203452
ID: ALA1453114
Chembl Id: CHEMBL1453114
PubChem CID: 2251173
Max Phase: Preclinical
Molecular Formula: C14H11F5N2OS
Molecular Weight: 350.31
Molecule Type: Small molecule
Associated Items:
Names and Identifiers
Canonical SMILES: CC(C)(C)c1csc(NC(=O)c2c(F)c(F)c(F)c(F)c2F)n1
Standard InChI: InChI=1S/C14H11F5N2OS/c1-14(2,3)5-4-23-13(20-5)21-12(22)6-7(15)9(17)11(19)10(18)8(6)16/h4H,1-3H3,(H,20,21,22)
Standard InChI Key: UVMVZXKOSAMHAM-UHFFFAOYSA-N
Associated Targets(Human)
Associated Targets(non-human)
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 |
|---|
Calculated Properties
| Molecular Weight: 350.31 | Molecular Weight (Monoisotopic): 350.0512 | AlogP: 4.39 | #Rotatable Bonds: 2 |
| Polar Surface Area: 41.99 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 3 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 8.93 | CX Basic pKa: ┄ | CX LogP: 5.05 | CX LogD: 5.04 |
| Aromatic Rings: 2 | Heavy Atoms: 23 | QED Weighted: 0.50 | Np Likeness Score: -1.76 |
References
| 1. PubChem BioAssay data set, |
