ID: ALA143346
Chembl Id: CHEMBL143346
Cas Number: 27147-69-9
PubChem CID: 458049
Max Phase: Preclinical
Molecular Formula: C12H12N2O2S
Molecular Weight: 248.31
Molecule Type: Small molecule
Associated Items:
Synonyms: 2-(4-Aminophenylsulfonyl)Aniline | 27147-69-9|2-(4-aminophenyl)sulfonylaniline|2-((4-Aminophenyl)sulfonyl)aniline|2,4'-Diamino[sulfonylbisbenzene]|2,4'-Diamino(sulfonylbisbenzene)|o,p'-Sulfonyldianiline|2,4'-Diaminophenyl Sulfone|SCHEMBL34558|CHEMBL143346|2-(4-aminophenylsulfonyl)aniline|DTXSID10332465|AKOS003273155|SR-01000082547|SR-01000082547-1
Canonical SMILES: Nc1ccc(S(=O)(=O)c2ccccc2N)cc1
Standard InChI: InChI=1S/C12H12N2O2S/c13-9-5-7-10(8-6-9)17(15,16)12-4-2-1-3-11(12)14/h1-8H,13-14H2
Standard InChI Key: BYVOGVXITRNMSF-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 |
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| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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| Molecular Weight: 248.31 | Molecular Weight (Monoisotopic): 248.0619 | AlogP: 1.68 | #Rotatable Bonds: 2 |
| Polar Surface Area: 86.18 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 2 |
| #RO5 Violations: ┄ | HBA (Lipinski): 4 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: 2.17 | CX LogP: 1.27 | CX LogD: 1.27 |
| Aromatic Rings: 2 | Heavy Atoms: 17 | QED Weighted: 0.79 | Np Likeness Score: -1.10 |
| 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. Bera S, Mondal D.. (2019) Insights of synthetic analogues of anti-leprosy agents., 27 (13): [PMID:31103404] [10.1016/j.bmc.2019.04.032] |
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