| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA143754
Max Phase: Preclinical
Molecular Formula: C13H13NO3S
Molecular Weight: 263.32
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1ccc(S(=O)(=O)c2ccc(N)cc2)cc1
Standard InChI: InChI=1S/C13H13NO3S/c1-17-11-4-8-13(9-5-11)18(15,16)12-6-2-10(14)3-7-12/h2-9H,14H2,1H3
Standard InChI Key: YYLYFXLKPZKSKS-UHFFFAOYSA-N
Associated Targets(non-human)
PPPK-DHPS Dihydropteroate synthetase, putative (15 Activities)
folP Dihydropteroate synthase (129 Activities)
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Mycolicibacterium smegmatis (8003 Activities)
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Mycobacterium leprae (477 Activities)
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Molecule Features
| 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 |
Drug Indications
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
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Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Properties
| Molecular Weight: 263.32 | Molecular Weight (Monoisotopic): 263.0616 | AlogP: 2.11 | #Rotatable Bonds: 3 |
| Polar Surface Area: 69.39 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 2.00 | CX LogP: 1.94 | CX LogD: 1.94 |
| Aromatic Rings: 2 | Heavy Atoms: 18 | QED Weighted: 0.86 | Np Likeness Score: -0.78 |
References
| 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] |
| 4. Bera S, Mondal D.. (2019) Insights of synthetic analogues of anti-leprosy agents., 27 (13): [PMID:31103404] [10.1016/j.bmc.2019.04.032] |
Source
Source(1):