ID: ALA1235568
Chembl Id: CHEMBL1235568
Cas Number: 10374-76-2
PubChem CID: 151506
Max Phase: Preclinical
Molecular Formula: C10H10N2O2S
Molecular Weight: 222.27
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CS(=O)(=O)Nc1cccc2cccnc12
Standard InChI: InChI=1S/C10H10N2O2S/c1-15(13,14)12-9-6-2-4-8-5-3-7-11-10(8)9/h2-7,12H,1H3
Standard InChI Key: XYEPUTZVZYUENX-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: 222.27 | Molecular Weight (Monoisotopic): 222.0463 | AlogP: 1.61 | #Rotatable Bonds: 2 |
| Polar Surface Area: 59.06 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 7.25 | CX Basic pKa: 3.70 | CX LogP: 0.50 | CX LogD: 0.18 |
| Aromatic Rings: 2 | Heavy Atoms: 15 | QED Weighted: 0.84 | Np Likeness Score: -1.72 |
| 1. PubChem BioAssay data set, |
| 2. Jacobsen JA, Fullagar JL, Miller MT, Cohen SM.. (2011) Identifying chelators for metalloprotein inhibitors using a fragment-based approach., 54 (2): [PMID:21189019] [10.1021/jm101266s] |
| 3. Bano B, Arshia, Khan KM, Kanwal, Fatima B, Taha M, Ismail NH, Wadood A, Ghufran M, Perveen S.. (2017) Synthesis, in vitro β-glucuronidase inhibitory potential and molecular docking studies of quinolines., 139 [PMID:28865280] [10.1016/j.ejmech.2017.08.052] |
| 4. Perez C, Barkley-Levenson AM, Dick BL, Glatt PF, Martinez Y, Siegel D, Momper JD, Palmer AA, Cohen SM.. (2019) Metal-Binding Pharmacophore Library Yields the Discovery of a Glyoxalase 1 Inhibitor., 62 (3): [PMID:30628789] [10.1021/acs.jmedchem.8b01868] |
| 5. Park E, Song KH, Kim D, Lee M, Van Manh N, Kim H, Hong KB, Lee J, Song JY, Kang S.. (2022) 2-Amino-1,3,4-thiadiazoles as Glutaminyl Cyclases Inhibitors Increase Phagocytosis through Modification of CD47-SIRPα Checkpoint., 13 (9.0): [PMID:36105338] [10.1021/acsmedchemlett.2c00256] |
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