ID: ALA4802118
Chembl Id: CHEMBL4802118
PubChem CID: 97933366
Max Phase: Preclinical
Molecular Formula: C12H15FN2O3S
Molecular Weight: 286.33
Molecule Type: Unknown
Associated Items:
Canonical SMILES: O=S(=O)(c1ccc(F)cc1)N1C[C@H]2CNC[C@@H](C1)O2
Standard InChI: InChI=1S/C12H15FN2O3S/c13-9-1-3-12(4-2-9)19(16,17)15-7-10-5-14-6-11(8-15)18-10/h1-4,10-11,14H,5-8H2/t10-,11+
Standard InChI Key: CLXKPZAIKIRBMK-PHIMTYICSA-N
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Unknown | 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: 286.33 | Molecular Weight (Monoisotopic): 286.0787 | AlogP: 0.19 | #Rotatable Bonds: 2 |
| Polar Surface Area: 58.64 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: 8.38 | CX LogP: 0.53 | CX LogD: -0.49 |
| Aromatic Rings: 1 | Heavy Atoms: 19 | QED Weighted: 0.84 | Np Likeness Score: -1.15 |
| 1. University of Dundee. (2021) University of Dundee, Small-Polar-MMV Screening Library, [10.6019/CHEMBL3988442] |
Source(1):
