ID: ALA4802117
Chembl Id: CHEMBL4802117
PubChem CID: 97032999
Max Phase: Preclinical
Molecular Formula: C13H18N2O4S
Molecular Weight: 298.36
Molecule Type: Unknown
Associated Items:
Canonical SMILES: COc1ccc(S(=O)(=O)N2C[C@H]3CNC[C@@H](C2)O3)cc1
Standard InChI: InChI=1S/C13H18N2O4S/c1-18-10-2-4-13(5-3-10)20(16,17)15-8-11-6-14-7-12(9-15)19-11/h2-5,11-12,14H,6-9H2,1H3/t11-,12+
Standard InChI Key: VRQXUFIUWRGLOE-TXEJJXNPSA-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: 298.36 | Molecular Weight (Monoisotopic): 298.0987 | AlogP: 0.06 | #Rotatable Bonds: 3 |
| Polar Surface Area: 67.87 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: 8.38 | CX LogP: 0.23 | CX LogD: -0.79 |
| Aromatic Rings: 1 | Heavy Atoms: 20 | QED Weighted: 0.85 | Np Likeness Score: -0.71 |
| 1. University of Dundee. (2021) University of Dundee, Small-Polar-MMV Screening Library, [10.6019/CHEMBL3988442] |
Source(1):
