ID: ALA467450
Chembl Id: CHEMBL467450
PubChem CID: 44569836
Max Phase: Preclinical
Molecular Formula: C15H29F3O4S
Molecular Weight: 362.45
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CCCCCCCCCCCCS(=O)(=O)CC(O)(O)C(F)(F)F
Standard InChI: InChI=1S/C15H29F3O4S/c1-2-3-4-5-6-7-8-9-10-11-12-23(21,22)13-14(19,20)15(16,17)18/h19-20H,2-13H2,1H3
Standard InChI Key: PRMXHUVVMHMYJP-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: 362.45 | Molecular Weight (Monoisotopic): 362.1739 | AlogP: 3.57 | #Rotatable Bonds: 13 |
| Polar Surface Area: 74.60 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 2 |
| #RO5 Violations: ┄ | HBA (Lipinski): 4 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 7.64 | CX Basic pKa: ┄ | CX LogP: 4.02 | CX LogD: 3.82 |
| Aromatic Rings: ┄ | Heavy Atoms: 23 | QED Weighted: 0.39 | Np Likeness Score: -0.26 |
| 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+] |
| 3. 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] |
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