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ID: ALA503213
Max Phase: Preclinical
Molecular Formula: C6H5Cl2NO3S
Molecular Weight: 242.08
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: NS(=O)(=O)c1cc(Cl)c(O)c(Cl)c1
Standard InChI: InChI=1S/C6H5Cl2NO3S/c7-4-1-3(13(9,11)12)2-5(8)6(4)10/h1-2,10H,(H2,9,11,12)
Standard InChI Key: YQSLMTQTHWSVHZ-UHFFFAOYSA-N
Associated Targets(Human)
CA1 Tclin Carbonic anhydrase I (13240 Activities)
CA2 Tclin Carbonic anhydrase II (17698 Activities)
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CA3 Tclin Carbonic anhydrase III (753 Activities)
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CA4 Tclin Carbonic anhydrase IV (2163 Activities)
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CA5A Tclin Carbonic anhydrase VA (1168 Activities)
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CA5B Tclin Carbonic anhydrase VB (957 Activities)
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CA6 Tclin Carbonic anhydrase VI (993 Activities)
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CA7 Tclin Carbonic anhydrase VII (2318 Activities)
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CA9 Tclin Carbonic anhydrase IX (8255 Activities)
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CA12 Tclin Carbonic anhydrase XII (6231 Activities)
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CA14 Tclin Carbonic anhydrase XIV (1305 Activities)
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Associated Targets(non-human)
Ca13 Carbonic anhydrase XIII (322 Activities)
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Ca15 Carbonic anhydrase 15 (173 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
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Mechanisms of Action
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Properties
| Molecular Weight: 242.08 | Molecular Weight (Monoisotopic): 240.9367 | AlogP: 1.35 | #Rotatable Bonds: 1 |
| Polar Surface Area: 80.39 | Molecular Species: ACID | HBA: 3 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 5.43 | CX Basic pKa: | CX LogP: 1.48 | CX LogD: -0.22 |
| Aromatic Rings: 1 | Heavy Atoms: 13 | QED Weighted: 0.78 | Np Likeness Score: -1.08 |
References
| 1. Innocenti A, Maresca A, Scozzafava A, Supuran CT.. (2008) Carbonic anhydrase inhibitors: thioxolone versus sulfonamides for obtaining isozyme-selective inhibitors?, 18 (14): [PMID:18572406] [10.1016/j.bmcl.2008.06.024] |
Source
Source(1):