ID: ALA139596
Chembl Id: CHEMBL139596
Cas Number: 86552-09-2
PubChem CID: 516668
Max Phase: Preclinical
Molecular Formula: C14H16N2O2S
Molecular Weight: 276.36
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CN(C)c1ccc(S(=O)(=O)c2ccc(N)cc2)cc1
Standard InChI: InChI=1S/C14H16N2O2S/c1-16(2)12-5-9-14(10-6-12)19(17,18)13-7-3-11(15)4-8-13/h3-10H,15H2,1-2H3
Standard InChI Key: BAFBTALEMBECSK-UHFFFAOYSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| 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: 276.36 | Molecular Weight (Monoisotopic): 276.0932 | AlogP: 2.17 | #Rotatable Bonds: 3 |
| Polar Surface Area: 63.40 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 4 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: 2.58 | CX LogP: 2.21 | CX LogD: 2.21 |
| Aromatic Rings: 2 | Heavy Atoms: 19 | QED Weighted: 0.87 | Np Likeness Score: -1.11 |
| 1. De Benedetti PG, Iarossi D, Menziani C, Caiolfa V, Frassineti C, Cennamo C.. (1987) Quantitative structure-activity analysis in dihydropteroate synthase inhibition by sulfones. Comparison with sulfanilamides., 30 (3): [PMID:3546688] [10.1021/jm00386a004] |
| 2. Lopez de Compadre RL, Pearlstein RA, Hopfinger AJ, Seydel JK.. (1987) A quantitative structure-activity relationship analysis of some 4-aminodiphenyl sulfone antibacterial agents using linear free energy and molecular modeling methods., 30 (5): [PMID:3572979] [10.1021/jm00388a026] |
| 3. Otzen T, Wempe EG, Kunz B, Bartels R, Lehwark-Yvetot G, Hänsel W, Schaper KJ, Seydel JK.. (2004) Folate-synthesizing enzyme system as target for development of inhibitors and inhibitor combinations against Candida albicans-synthesis and biological activity of new 2,4-diaminopyrimidines and 4'-substituted 4-aminodiphenyl sulfones., 47 (1): [PMID:14695838] [10.1021/jm030931w] |
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