ID: ALA3764138
Chembl Id: CHEMBL3764138
PubChem CID: 25168520
Max Phase: Preclinical
Molecular Formula: C22H16ClNO2S
Molecular Weight: 393.90
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: Cc1ccc(S(=O)(=O)c2cnc3ccccc3c2-c2ccc(Cl)cc2)cc1
Standard InChI: InChI=1S/C22H16ClNO2S/c1-15-6-12-18(13-7-15)27(25,26)21-14-24-20-5-3-2-4-19(20)22(21)16-8-10-17(23)11-9-16/h2-14H,1H3
Standard InChI Key: DUFVRRKYTIGEFW-UHFFFAOYSA-N
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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: 393.90 | Molecular Weight (Monoisotopic): 393.0590 | AlogP: 5.70 | #Rotatable Bonds: 3 |
| Polar Surface Area: 47.03 | Molecular Species: NEUTRAL | HBA: 3 | HBD: ┄ |
| #RO5 Violations: 1 | HBA (Lipinski): 3 | HBD (Lipinski): ┄ | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: ┄ | CX Basic pKa: 0.87 | CX LogP: 5.85 | CX LogD: 5.85 |
| Aromatic Rings: 4 | Heavy Atoms: 27 | QED Weighted: 0.45 | Np Likeness Score: -1.24 |
| 1. Galambos J, Domány G, Nógrádi K, Wágner G, Keserű GM, Bobok A, Kolok S, Mikó-Bakk ML, Vastag M, Sághy K, Kóti J, Szakács Z, Béni Z, Gál K, Szombathelyi Z, Greiner I.. (2016) 4-Aryl-3-arylsulfonyl-quinolines as negative allosteric modulators of metabotropic GluR5 receptors: From HTS hit to development candidate., 26 (4): [PMID:26774652] [10.1016/j.bmcl.2016.01.024] |
| 2. Galambos J, Bielik A, Krasavin M, Orgován Z, Domány G, Nógrádi K, Wágner G, Balogh GT, Béni Z, Kóti J, Szakács Z, Bobok A, Kolok S, Mikó-Bakk ML, Vastag M, Sághy K, Laszy J, Halász AS, Balázs O, Gál K, Greiner I, Szombathelyi Z, Keserű GM.. (2017) Discovery and Preclinical Characterization of 3-((4-(4-Chlorophenyl)-7-fluoroquinoline-3-yl)sulfonyl)benzonitrile, a Novel Non-acetylenic Metabotropic Glutamate Receptor 5 (mGluR5) Negative Allosteric Modulator for Psychiatric Indications., 60 (6): [PMID:28212015] [10.1021/acs.jmedchem.6b01858] |
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