| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA335326
Max Phase: Preclinical
Molecular Formula: C16H13ClN2O2S2
Molecular Weight: 364.88
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1ccc(S(=O)(=O)Nc2nc(-c3ccc(Cl)cc3)cs2)cc1
Standard InChI: InChI=1S/C16H13ClN2O2S2/c1-11-2-8-14(9-3-11)23(20,21)19-16-18-15(10-22-16)12-4-6-13(17)7-5-12/h2-10H,1H3,(H,18,19)
Standard InChI Key: NHZJRACGGVBOLR-UHFFFAOYSA-N
Associated Targets(Human)
Monoamine oxidase A 11911 Activities
Lysine-specific histone demethylase 1 3916 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Associated Targets(non-human)
Kynurenine 3-monooxygenase 207 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 |
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Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 364.88 | Molecular Weight (Monoisotopic): 364.0107 | AlogP: 4.57 | #Rotatable Bonds: 4 |
| Polar Surface Area: 59.06 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 6.78 | CX Basic pKa: | CX LogP: 4.95 | CX LogD: 4.41 |
| Aromatic Rings: 3 | Heavy Atoms: 23 | QED Weighted: 0.74 | Np Likeness Score: -2.19 |
References
| 1. Röver S, Cesura AM, Huguenin P, Kettler R, Szente A.. (1997) Synthesis and biochemical evaluation of N-(4-phenylthiazol-2-yl)benzenesulfonamides as high-affinity inhibitors of kynurenine 3-hydroxylase., 40 (26): [PMID:9435907] [10.1021/jm970467t] |
| 2. Hitchin JR, Blagg J, Burke R, Burns S, Cockerill MJ, Fairweather EE, Hutton C, Jordan AM, McAndrew C, Mirza A, Mould D, Thomson GJ, Waddell I, Ogilvie DJ. (2013) Development and evaluation of selective, reversible LSD1 inhibitors derived from fragments, 4 (11): [10.1039/C3MD00226H] |
Source
Source(1):