ID: ALA23350
Chembl Id: CHEMBL23350
Cas Number: 25998-89-4
PubChem CID: 10104483
Max Phase: Preclinical
Molecular Formula: C6H6ClNO3S
Molecular Weight: 207.64
Molecule Type: Small molecule
Associated Items:
Synonyms: 4-Chlorophenyl Sulfamate | 4-Chlorophenyl Sulfamate|25998-89-4|CHEMBL23350|Sulfamic acid 4-chloro-phenyl ester|Sulfamic acid 4-chlorophenyl ester|(4-chlorophenyl) sulfamate|SCHEMBL2236572|DTXSID60435652|CQGQVNKFCSRASR-UHFFFAOYSA-N|BDBM50098102|PD129797|EN300-1988287
Canonical SMILES: NS(=O)(=O)Oc1ccc(Cl)cc1
Standard InChI: InChI=1S/C6H6ClNO3S/c7-5-1-3-6(4-2-5)11-12(8,9)10/h1-4H,(H2,8,9,10)
Standard InChI Key: CQGQVNKFCSRASR-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: 207.64 | Molecular Weight (Monoisotopic): 206.9757 | AlogP: 0.92 | #Rotatable Bonds: 2 |
| Polar Surface Area: 69.39 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 4 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 10.73 | CX Basic pKa: ┄ | CX LogP: 1.22 | CX LogD: 1.22 |
| Aromatic Rings: 1 | Heavy Atoms: 12 | QED Weighted: 0.78 | Np Likeness Score: -1.05 |
| 1. Ahmed S, James K, Owen CP, Patel CK, Sampson L.. (2002) The mechanism of the irreversible inhibition of estrone sulfatase (ES) through the consideration of a range of methane- and amino-sulfonate-based compounds., 12 (9): [PMID:11965370] [10.1016/s0960-894x(02)00137-3] |
| 2. Winum JY, Vullo D, Casini A, Montero JL, Scozzafava A, Supuran CT.. (2003) Carbonic anhydrase inhibitors. Inhibition of cytosolic isozymes I and II and transmembrane, tumor-associated isozyme IX with sulfamates including EMATE also acting as steroid sulfatase inhibitors., 46 (11): [PMID:12747791] [10.1021/jm021124k] |
| 3. Ahmed S, Owen CP, James K, Patel CK, Patel M.. (2001) Acid dissociation constant, a potential physicochemical factor in the inhibition of the enzyme estrone sulfatase (ES)., 11 (7): [PMID:11294387] [10.1016/s0960-894x(01)00087-7] |
| 4. Joseph P, Ouahrani-Bettache S, Montero JL, Nishimori I, Minakuchi T, Vullo D, Scozzafava A, Winum JY, Köhler S, Supuran CT.. (2011) A new β-carbonic anhydrase from Brucella suis, its cloning, characterization, and inhibition with sulfonamides and sulfamates, leading to impaired pathogen growth., 19 (3): [PMID:21251841] [10.1016/j.bmc.2010.12.048] |
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