ID: ALA1272242
Chembl Id: CHEMBL1272242
PubChem CID: 52941064
Max Phase: Preclinical
Molecular Formula: C22H18ClN3O3S
Molecular Weight: 439.92
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: NS(=O)(=O)c1cc(C(=O)Cn2c(Cc3ccccc3)nc3ccccc32)ccc1Cl
Standard InChI: InChI=1S/C22H18ClN3O3S/c23-17-11-10-16(13-21(17)30(24,28)29)20(27)14-26-19-9-5-4-8-18(19)25-22(26)12-15-6-2-1-3-7-15/h1-11,13H,12,14H2,(H2,24,28,29)
Standard InChI Key: UUAIBIWLOHLXLK-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: 439.92 | Molecular Weight (Monoisotopic): 439.0757 | AlogP: 3.81 | #Rotatable Bonds: 6 |
| Polar Surface Area: 95.05 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 6 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 8.89 | CX Basic pKa: 5.66 | CX LogP: 3.88 | CX LogD: 3.86 |
| Aromatic Rings: 4 | Heavy Atoms: 30 | QED Weighted: 0.46 | Np Likeness Score: -1.81 |
| 1. Čapkauskaitė E, Baranauskienė L, Golovenko D, Manakova E, Gražulis S, Tumkevičius S, Matulis D.. (2010) Indapamide-like benzenesulfonamides as inhibitors of carbonic anhydrases I, II, VII, and XIII., 18 (21): [PMID:20926301] [10.1016/j.bmc.2010.09.016] |
| 2. Talibov VO, Linkuvienė V, Matulis D, Danielson UH.. (2016) Kinetically Selective Inhibitors of Human Carbonic Anhydrase Isozymes I, II, VII, IX, XII, and XIII., 59 (5): [PMID:26805033] [10.1021/acs.jmedchem.5b01723] |
| 3. Linkuvienė V, Talibov VO, Danielson UH, Matulis D.. (2018) Introduction of Intrinsic Kinetics of Protein-Ligand Interactions and Their Implications for Drug Design., 61 (6): [PMID:29466001] [10.1021/acs.jmedchem.7b01408] |
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