ID: ALA215460
Chembl Id: CHEMBL215460
Cas Number: 431979-52-1
PubChem CID: 1317474
Max Phase: Preclinical
Molecular Formula: C16H16F3N3O2S2
Molecular Weight: 403.45
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: NS(=O)(=O)c1ccc(CCNC(=S)Nc2cccc(C(F)(F)F)c2)cc1
Standard InChI: InChI=1S/C16H16F3N3O2S2/c17-16(18,19)12-2-1-3-13(10-12)22-15(25)21-9-8-11-4-6-14(7-5-11)26(20,23)24/h1-7,10H,8-9H2,(H2,20,23,24)(H2,21,22,25)
Standard InChI Key: FWEBSKGSGJVPEG-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: 403.45 | Molecular Weight (Monoisotopic): 403.0636 | AlogP: 2.88 | #Rotatable Bonds: 5 |
| Polar Surface Area: 84.22 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 3 |
| #RO5 Violations: ┄ | HBA (Lipinski): 5 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 10.22 | CX Basic pKa: ┄ | CX LogP: 3.49 | CX LogD: 3.49 |
| Aromatic Rings: 2 | Heavy Atoms: 26 | QED Weighted: 0.67 | Np Likeness Score: -2.02 |
| 1. Kim SY, Lee YS, Kang T, Kim S, Lee J.. (2006) Pharmacophore-based virtual screening: the discovery of novel methionyl-tRNA synthetase inhibitors., 16 (18): [PMID:16824759] [10.1016/j.bmcl.2006.06.057] |
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