ID: ALA3989110
Chembl Id: CHEMBL3989110
PubChem CID: 134158115
Max Phase: Preclinical
Molecular Formula: C14H14F3N3O3S
Molecular Weight: 361.35
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: O=S(=O)(NCCO)c1cccnc1Nc1cccc(C(F)(F)F)c1
Standard InChI: InChI=1S/C14H14F3N3O3S/c15-14(16,17)10-3-1-4-11(9-10)20-13-12(5-2-6-18-13)24(22,23)19-7-8-21/h1-6,9,19,21H,7-8H2,(H,18,20)
Standard InChI Key: UXVAWJGCVDXVTM-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: 361.35 | Molecular Weight (Monoisotopic): 361.0708 | AlogP: 2.11 | #Rotatable Bonds: 6 |
| Polar Surface Area: 91.32 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 3 |
| #RO5 Violations: ┄ | HBA (Lipinski): 6 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 9.62 | CX Basic pKa: 1.18 | CX LogP: 1.81 | CX LogD: 1.81 |
| Aromatic Rings: 2 | Heavy Atoms: 24 | QED Weighted: 0.73 | Np Likeness Score: -1.72 |
| 1. University of Dundee. (2021) University of Dundee, Small-Polar-MMV Screening Library, [10.6019/CHEMBL3988442] |
Source(1):
