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ID: ALA467451
Max Phase: Preclinical
Molecular Formula: C13H25F3O4S
Molecular Weight: 334.40
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCCCCCCCCCS(=O)(=O)CC(O)(O)C(F)(F)F
Standard InChI: InChI=1S/C13H25F3O4S/c1-2-3-4-5-6-7-8-9-10-21(19,20)11-12(17,18)13(14,15)16/h17-18H,2-11H2,1H3
Standard InChI Key: DLJATNJKOYEGGD-UHFFFAOYSA-N
Associated Targets(Human)
Acyl coenzyme A:cholesterol acyltransferase 1029 Activities
Associated Targets(non-human)
Carboxylesterase 379 Activities
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Liver carboxylesterase B-1 10 Activities
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Juvenile hormone esterase 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
| 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: 334.40 | Molecular Weight (Monoisotopic): 334.1426 | AlogP: 2.79 | #Rotatable Bonds: 11 |
| Polar Surface Area: 74.60 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 7.64 | CX Basic pKa: | CX LogP: 3.13 | CX LogD: 2.93 |
| Aromatic Rings: 0 | Heavy Atoms: 21 | QED Weighted: 0.45 | Np Likeness Score: -0.28 |
References
| 1. 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] |
| 2. Wheelock CE, Severson TF, Hammock BD.. (2001) Synthesis of new carboxylesterase inhibitors and evaluation of potency and water solubility., 14 (12): [PMID:11743738] [10.1021/tx015508+] |
Source
Source(1):