ID: ALA2047818
Chembl Id: CHEMBL2047818
PubChem CID: 70696641
Max Phase: Preclinical
Molecular Formula: C13H12ClN3O4S
Molecular Weight: 341.78
Molecule Type: Small molecule
Associated Items:
Synonyms: 4-[(3-Chlorophenyl)Ureido]Phenyl Sulfamate | CHEMBL2047818|BDBM50387138|4-[(3-Chlorophenyl)Ureido]Phenyl Sulfamate
Canonical SMILES: NS(=O)(=O)Oc1ccc(NC(=O)Nc2cccc(Cl)c2)cc1
Standard InChI: InChI=1S/C13H12ClN3O4S/c14-9-2-1-3-11(8-9)17-13(18)16-10-4-6-12(7-5-10)21-22(15,19)20/h1-8H,(H2,15,19,20)(H2,16,17,18)
Standard InChI Key: DHDWGNGZXIUYFA-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: 341.78 | Molecular Weight (Monoisotopic): 341.0237 | AlogP: 2.57 | #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: 10.67 | CX Basic pKa: ┄ | CX LogP: 2.37 | CX LogD: 2.37 |
| Aromatic Rings: 2 | Heavy Atoms: 22 | QED Weighted: 0.79 | Np Likeness Score: -1.60 |
| 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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