ID: ALA2179307
Chembl Id: CHEMBL2179307
PubChem CID: 71457274
Max Phase: Preclinical
Molecular Formula: C16H12ClN3O2S2
Molecular Weight: 377.88
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: NS(=O)(=O)c1ccc(-n2ncc3c2-c2ccc(Cl)cc2SC3)cc1
Standard InChI: InChI=1S/C16H12ClN3O2S2/c17-11-1-6-14-15(7-11)23-9-10-8-19-20(16(10)14)12-2-4-13(5-3-12)24(18,21)22/h1-8H,9H2,(H2,18,21,22)
Standard InChI Key: OEZYKWLLDKHTRE-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 |
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| Molecular Weight: 377.88 | Molecular Weight (Monoisotopic): 377.0059 | AlogP: 3.45 | #Rotatable Bonds: 2 |
| Polar Surface Area: 77.98 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 10.60 | CX Basic pKa: 1.30 | CX LogP: 3.11 | CX LogD: 3.11 |
| Aromatic Rings: 3 | Heavy Atoms: 24 | QED Weighted: 0.74 | Np Likeness Score: -1.77 |
| 1. Marini AM, Maresca A, Aggarwal M, Orlandini E, Nencetti S, Da Settimo F, Salerno S, Simorini F, La Motta C, Taliani S, Nuti E, Scozzafava A, McKenna R, Rossello A, Supuran CT.. (2012) Tricyclic sulfonamides incorporating benzothiopyrano[4,3-c]pyrazole and pyridothiopyrano[4,3-c]pyrazole effectively inhibit α- and β-carbonic anhydrase: X-ray crystallography and solution investigations on 15 isoforms., 55 (22): [PMID:23067387] [10.1021/jm300878g] |
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