| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA352594
Max Phase: Preclinical
Molecular Formula: C15H16N2O4S
Molecular Weight: 320.37
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COC(=O)CNc1ccc(S(=O)(=O)c2ccc(N)cc2)cc1
Standard InChI: InChI=1S/C15H16N2O4S/c1-21-15(18)10-17-12-4-8-14(9-5-12)22(19,20)13-6-2-11(16)3-7-13/h2-9,17H,10,16H2,1H3
Standard InChI Key: QNGZEEFSBJSFMX-UHFFFAOYSA-N
Associated Targets(non-human)
PPPK-DHPS Dihydropteroate synthetase, putative (15 Activities)
Mycolicibacterium smegmatis (8003 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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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 |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 320.37 | Molecular Weight (Monoisotopic): 320.0831 | AlogP: 1.69 | #Rotatable Bonds: 5 |
| Polar Surface Area: 98.49 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 2.09 | CX LogP: 1.20 | CX LogD: 1.20 |
| Aromatic Rings: 2 | Heavy Atoms: 22 | QED Weighted: 0.64 | Np Likeness Score: -1.06 |
References
| 1. 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] |
| 2. 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] |
| 3. 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):