ID: ALA2047839
Chembl Id: CHEMBL2047839
PubChem CID: 70692555
Max Phase: Preclinical
Molecular Formula: C14H12N4O4S
Molecular Weight: 332.34
Molecule Type: Small molecule
Associated Items:
Synonyms: 4-[(2-Cyanophenyl)Ureido]Phenyl Sulfamate | CHEMBL2047839|BDBM50387158|4-[(2-Cyanophenyl)Ureido]Phenyl Sulfamate
Canonical SMILES: N#Cc1ccccc1NC(=O)Nc1ccc(OS(N)(=O)=O)cc1
Standard InChI: InChI=1S/C14H12N4O4S/c15-9-10-3-1-2-4-13(10)18-14(19)17-11-5-7-12(8-6-11)22-23(16,20)21/h1-8H,(H2,16,20,21)(H2,17,18,19)
Standard InChI Key: HDMSKTALDJMCHU-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: 332.34 | Molecular Weight (Monoisotopic): 332.0579 | AlogP: 1.78 | #Rotatable Bonds: 4 |
| Polar Surface Area: 134.31 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 3 |
| #RO5 Violations: ┄ | HBA (Lipinski): 8 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 10.45 | CX Basic pKa: ┄ | CX LogP: 1.62 | CX LogD: 1.62 |
| Aromatic Rings: 2 | Heavy Atoms: 23 | QED Weighted: 0.78 | Np Likeness Score: -1.81 |
| 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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