ID: ALA1392493
Chembl Id: CHEMBL1392493
Cas Number: 694515-25-8
PubChem CID: 2948429
Max Phase: Preclinical
Molecular Formula: C14H19NO4S
Molecular Weight: 297.38
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CCOc1ccc(C(=O)N(C)C2CCS(=O)(=O)C2)cc1
Standard InChI: InChI=1S/C14H19NO4S/c1-3-19-13-6-4-11(5-7-13)14(16)15(2)12-8-9-20(17,18)10-12/h4-7,12H,3,8-10H2,1-2H3
Standard InChI Key: QJVFZIGRWNKHPP-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: 297.38 | Molecular Weight (Monoisotopic): 297.1035 | AlogP: 1.34 | #Rotatable Bonds: 4 |
| Polar Surface Area: 63.68 | Molecular Species: NEUTRAL | HBA: 4 | HBD: ┄ |
| #RO5 Violations: ┄ | HBA (Lipinski): 5 | HBD (Lipinski): ┄ | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: ┄ | CX LogP: 0.25 | CX LogD: 0.25 |
| Aromatic Rings: 1 | Heavy Atoms: 20 | QED Weighted: 0.84 | Np Likeness Score: -2.00 |
| 1. PubChem BioAssay data set, |
Source(1):
