| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ACEDIASULFONE
ID: ALA48396
Max Phase: Phase
Molecular Formula: C14H14N2O4S
Molecular Weight: 306.34
Molecule Type: Small molecule
Associated Items:
Representations
Synonyms (3): Acediasulphone | N-p-sulfanilylphenylglycine | NSC-158324
Synonyms from Alternative Forms(3):
Canonical SMILES: Nc1ccc(S(=O)(=O)c2ccc(NCC(=O)O)cc2)cc1
Standard InChI: InChI=1S/C14H14N2O4S/c15-10-1-5-12(6-2-10)21(19,20)13-7-3-11(4-8-13)16-9-14(17)18/h1-8,16H,9,15H2,(H,17,18)
Standard InChI Key: FKKUMFTYSTZUJG-UHFFFAOYSA-N
Associated Targets(Human)
DNMT1 Tclin DNA (cytosine-5)-methyltransferase 1 (978 Activities)
DNMT3B Tchem DNA (cytosine-5)-methyltransferase 3B (150 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Associated Targets(non-human)
PPPK-DHPS Dihydropteroate synthetase, putative (15 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
AKR1B1 Aldose reductase (1045 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Mycolicibacterium smegmatis (8003 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
SARS-CoV-2 (38078 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
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: Yes | 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: 306.34 | Molecular Weight (Monoisotopic): 306.0674 | AlogP: 1.60 | #Rotatable Bonds: 5 |
| Polar Surface Area: 109.49 | Molecular Species: ACID | HBA: 5 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 3.02 | CX Basic pKa: 2.01 | CX LogP: 0.67 | CX LogD: -2.43 |
| Aromatic Rings: 2 | Heavy Atoms: 21 | QED Weighted: 0.72 | Np Likeness Score: -0.93 |
References
| 1. Iwata Y, Arisawa M, Hamada R, Kita Y, Mizutani MY, Tomioka N, Itai A, Miyamoto S.. (2001) Discovery of novel aldose reductase inhibitors using a protein structure-based approach: 3D-database search followed by design and synthesis., 44 (11): [PMID:11356107] [10.1021/jm000483h] |
| 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. Kuck D, Singh N, Lyko F, Medina-Franco JL.. (2010) Novel and selective DNA methyltransferase inhibitors: Docking-based virtual screening and experimental evaluation., 18 (2): [PMID:20006515] [10.1016/j.bmc.2009.11.050] |
| 5. Bera S, Mondal D.. (2019) Insights of synthetic analogues of anti-leprosy agents., 27 (13): [PMID:31103404] [10.1016/j.bmc.2019.04.032] |
| 6. Ellen Van Damme. (2021) Screening of ~5500 FDA-approved drugs and clinical candidates for anti-SARS-CoV-2 activity, [10.6019/CHEMBL4651402] |
Source
Source(2):