ID: ALA2047814
Chembl Id: CHEMBL2047814
PubChem CID: 70692552
Max Phase: Preclinical
Molecular Formula: C13H10BrF2N3O4S
Molecular Weight: 422.21
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: NS(=O)(=O)Oc1ccc(NC(=O)Nc2c(F)cc(F)cc2Br)cc1
Standard InChI: InChI=1S/C13H10BrF2N3O4S/c14-10-5-7(15)6-11(16)12(10)19-13(20)18-8-1-3-9(4-2-8)23-24(17,21)22/h1-6H,(H2,17,21,22)(H2,18,19,20)
Standard InChI Key: JQNKTKMEJUJUJM-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: 422.21 | Molecular Weight (Monoisotopic): 420.9543 | AlogP: 2.95 | #Rotatable Bonds: 4 |
| Polar Surface Area: 110.52 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 3 |
| #RO5 Violations: ┄ | HBA (Lipinski): 7 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 9.98 | CX Basic pKa: ┄ | CX LogP: 2.82 | CX LogD: 2.82 |
| Aromatic Rings: 2 | Heavy Atoms: 24 | QED Weighted: 0.70 | Np Likeness Score: -1.73 |
| 1. Winum JY, Carta F, Ward C, Mullen P, Harrison D, Langdon SP, Cecchi A, Scozzafava A, Kunkler I, Supuran CT.. (2012) Ureido-substituted sulfamates show potent carbonic anhydrase IX inhibitory and antiproliferative activities against breast cancer cell lines., 22 (14): [PMID:22721713] [10.1016/j.bmcl.2012.05.083] |
| 2. Tarko L, Supuran CT.. (2013) QSAR studies of sulfamate and sulfamide inhibitors targeting human carbonic anhydrase isozymes I, II, IX and XII., 21 (6): [PMID:23206986] [10.1016/j.bmc.2012.11.004] |
| 3. Vullo D, Leewattanapasuk W, Mühlschlegel FA, Mastrolorenzo A, Capasso C, Supuran CT.. (2013) Carbonic anhydrase inhibitors: inhibition of the β-class enzyme from the pathogenic yeast Candida glabrata with sulfonamides, sulfamates and sulfamides., 23 (9): [PMID:23511020] [10.1016/j.bmcl.2013.02.092] |
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