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ID: ALA140628
Max Phase: Preclinical
Molecular Formula: C12H12N2O2S
Molecular Weight: 248.31
Molecule Type: Small molecule
Associated Items:
Representations
Synonyms (1): 3-(4-Aminophenylsulfonyl)Aniline
Synonyms from Alternative Forms(1):
Canonical SMILES: Nc1ccc(S(=O)(=O)c2cccc(N)c2)cc1
Standard InChI: InChI=1S/C12H12N2O2S/c13-9-4-6-11(7-5-9)17(15,16)12-3-1-2-10(14)8-12/h1-8H,13-14H2
Standard InChI Key: ZMPZWXKBGSQATE-UHFFFAOYSA-N
Associated Targets(Human)
Histone acetyltransferase GCN5 14285 Activities
Muscleblind-like protein 1 34431 Activities
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Associated Targets(non-human)
Dihydropteroate synthase 129 Activities
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Plasmodium falciparum 966862 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: 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: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 2.55 | CX LogP: 1.27 | CX LogD: 1.27 |
| Aromatic Rings: 2 | Heavy Atoms: 17 | QED Weighted: 0.79 | Np Likeness Score: -1.13 |
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. PubChem BioAssay data set, |
| 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(2):