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SID17386466
ID: ALA1330078
Chembl Id: CHEMBL1330078
PubChem CID: 902072
Max Phase: Preclinical
Molecular Formula: C12H10F3N3O2S
Molecular Weight: 317.29
Molecule Type: Small molecule
Associated Items:
Names and Identifiers
Canonical SMILES: NS(=O)(=O)c1cccnc1Nc1cccc(C(F)(F)F)c1
Standard InChI: InChI=1S/C12H10F3N3O2S/c13-12(14,15)8-3-1-4-9(7-8)18-11-10(21(16,19)20)5-2-6-17-11/h1-7H,(H,17,18)(H2,16,19,20)
Standard InChI Key: WOYXTNYWFYWXFO-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: 317.29 | Molecular Weight (Monoisotopic): 317.0446 | AlogP: 2.49 | #Rotatable Bonds: 3 |
| Polar Surface Area: 85.08 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 2 |
| #RO5 Violations: ┄ | HBA (Lipinski): 5 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 9.68 | CX Basic pKa: 1.20 | CX LogP: 2.27 | CX LogD: 2.27 |
| Aromatic Rings: 2 | Heavy Atoms: 21 | QED Weighted: 0.91 | Np Likeness Score: -1.96 |
References
| 1. PubChem BioAssay data set, |
| 2. University of Dundee. (2021) University of Dundee, Small-Polar-MMV Screening Library, [10.6019/CHEMBL3988442] |
