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ID: ALA402615
Max Phase: Preclinical
Molecular Formula: C7H11F3OS
Molecular Weight: 200.22
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCCCSCC(=O)C(F)(F)F
Standard InChI: InChI=1S/C7H11F3OS/c1-2-3-4-12-5-6(11)7(8,9)10/h2-5H2,1H3
Standard InChI Key: PEBSSHOGFAFMQB-UHFFFAOYSA-N
Associated Targets(Human)
Anandamide amidohydrolase 3465 Activities
Acyl coenzyme A:cholesterol acyltransferase 1029 Activities
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Calcium-independent phospholipase A2 359 Activities
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Cytosolic phospholipase A2 785 Activities
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Associated Targets(non-human)
Carboxylesterase 379 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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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 |
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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: 200.22 | Molecular Weight (Monoisotopic): 200.0483 | AlogP: 2.65 | #Rotatable Bonds: 5 |
| Polar Surface Area: 17.07 | Molecular Species: NEUTRAL | HBA: 2 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 1 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 9.86 | CX Basic pKa: | CX LogP: 3.07 | CX LogD: 3.07 |
| Aromatic Rings: 0 | Heavy Atoms: 12 | QED Weighted: 0.63 | Np Likeness Score: -0.99 |
References
| 1. Wheelock CE, Nishi K, Ying A, Jones PD, Colvin ME, Olmstead MM, Hammock BD.. (2008) Influence of sulfur oxidation state and steric bulk upon trifluoromethyl ketone (TFK) binding kinetics to carboxylesterases and fatty acid amide hydrolase (FAAH)., 16 (4): [PMID:18023188] [10.1016/j.bmc.2007.10.081] |
| 2. Harada T, Nakagawa Y, Wadkins RM, Potter PM, Wheelock CE.. (2009) Comparison of benzil and trifluoromethyl ketone (TFK)-mediated carboxylesterase inhibition using classical and 3D-quantitative structure-activity relationship analysis., 17 (1): [PMID:19062296] [10.1016/j.bmc.2008.11.008] |
| 3. Wheelock CE, Nakagawa Y, Akamatsu M, Hammock BD.. (2003) Use of classical and 3-D QSAR to examine the hydration state of juvenile hormone esterase inhibitors., 11 (23): [PMID:14604674] [10.1016/j.bmc.2003.08.023] |
| 4. Mouchlis VD, Morisseau C, Hammock BD, Li S, McCammon JA, Dennis EA.. (2016) Computer-aided drug design guided by hydrogen/deuterium exchange mass spectrometry: A powerful combination for the development of potent and selective inhibitors of Group VIA calcium-independent phospholipase A2., 24 (20): [PMID:27320659] [10.1016/j.bmc.2016.05.009] |
Source
Source(1):