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ID: ALA3623738
Max Phase: Preclinical
Molecular Formula: C13H10F5NO2S
Molecular Weight: 339.29
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(O)c1ccccc1Nc1ccc(S(F)(F)(F)(F)F)cc1
Standard InChI: InChI=1S/C13H10F5NO2S/c14-22(15,16,17,18)10-7-5-9(6-8-10)19-12-4-2-1-3-11(12)13(20)21/h1-8,19H,(H,20,21)
Standard InChI Key: CUMCDOPLRDLUMP-UHFFFAOYSA-N
Associated Targets(Human)
Aldo-keto-reductase family 1 member C3 1414 Activities
Aldo-keto reductase family 1 member C2 639 Activities
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Cyclooxygenase-1 9233 Activities
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Cyclooxygenase-2 13999 Activities
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Associated Targets(non-human)
Acid-sensing ion channel 5 10 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
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Mechanisms of Action
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Properties
| Molecular Weight: 339.29 | Molecular Weight (Monoisotopic): 339.0352 | AlogP: 5.79 | #Rotatable Bonds: 4 |
| Polar Surface Area: 49.33 | Molecular Species: ACID | HBA: 2 | HBD: 2 |
| #RO5 Violations: 1 | HBA (Lipinski): 3 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 3.81 | CX Basic pKa: | CX LogP: 6.00 | CX LogD: 2.66 |
| Aromatic Rings: 2 | Heavy Atoms: 22 | QED Weighted: 0.69 | Np Likeness Score: -0.63 |
References
| 1. Hendriks CM, Penning TM, Zang T, Wiemuth D, Gründer S, Sanhueza IA, Schoenebeck F, Bolm C.. (2015) Pentafluorosulfanyl-containing flufenamic acid analogs: Syntheses, properties and biological activities., 25 (20): [PMID:26372652] [10.1016/j.bmcl.2015.09.012] |
Source
Source(1):