ID: ALA3989107
Chembl Id: CHEMBL3989107
PubChem CID: 134158093
Max Phase: Preclinical
Molecular Formula: C16H15F3N4O3S
Molecular Weight: 400.38
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: NS(=O)(=O)c1cccnc1Nc1cc(C(=O)N2CCC2)cc(C(F)(F)F)c1
Standard InChI: InChI=1S/C16H15F3N4O3S/c17-16(18,19)11-7-10(15(24)23-5-2-6-23)8-12(9-11)22-14-13(27(20,25)26)3-1-4-21-14/h1,3-4,7-9H,2,5-6H2,(H,21,22)(H2,20,25,26)
Standard InChI Key: XYWZOFLTRYDFEE-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: 400.38 | Molecular Weight (Monoisotopic): 400.0817 | AlogP: 2.34 | #Rotatable Bonds: 4 |
| Polar Surface Area: 105.39 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 2 |
| #RO5 Violations: ┄ | HBA (Lipinski): 7 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 9.67 | CX Basic pKa: 1.02 | CX LogP: 1.46 | CX LogD: 1.46 |
| Aromatic Rings: 2 | Heavy Atoms: 27 | QED Weighted: 0.82 | Np Likeness Score: -2.06 |
| 1. University of Dundee. (2021) University of Dundee, Small-Polar-MMV Screening Library, [10.6019/CHEMBL3988442] |
Source(1):
