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ID: ALA79188
Max Phase: Preclinical
Molecular Formula: C15H13F3N2O3S
Molecular Weight: 358.34
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1ccc(S(=O)(=O)NC(=O)Nc2ccc(C(F)(F)F)cc2)cc1
Standard InChI: InChI=1S/C15H13F3N2O3S/c1-10-2-8-13(9-3-10)24(22,23)20-14(21)19-12-6-4-11(5-7-12)15(16,17)18/h2-9H,1H3,(H2,19,20,21)
Standard InChI Key: BCAPGQWJULNERC-UHFFFAOYSA-N
Associated Targets(Human)
CCRF-CEM (65223 Activities)
Associated Targets(non-human)
Rattus norvegicus (775804 Activities)
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Colon 26 (524 Activities)
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P1534J (2 Activities)
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X5563 (30 Activities)
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B16 (5829 Activities)
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Lewis lung carcinoma cell line (1243 Activities)
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YOSHIDA (16 Activities)
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P388 (20296 Activities)
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L1210 (27553 Activities)
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Molecule Features
| 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 |
Drug Indications
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Properties
| Molecular Weight: 358.34 | Molecular Weight (Monoisotopic): 358.0599 | AlogP: 3.52 | #Rotatable Bonds: 3 |
| Polar Surface Area: 75.27 | Molecular Species: ACID | HBA: 3 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 3.60 | CX Basic pKa: | CX LogP: 3.87 | CX LogD: 2.92 |
| Aromatic Rings: 2 | Heavy Atoms: 24 | QED Weighted: 0.88 | Np Likeness Score: -1.68 |
References
| 1. Howbert JJ, Grossman CS, Crowell TA, Rieder BJ, Harper RW, Kramer KE, Tao EV, Aikins J, Poore GA, Rinzel SM.. (1990) Novel agents effective against solid tumors: the diarylsulfonylureas. Synthesis, activities, and analysis of quantitative structure-activity relationships., 33 (9): [PMID:2391684] [10.1021/jm00171a013] |
Source
Source(1):