ID: ALA2289177
Chembl Id: CHEMBL2289177
Cas Number: 92682-27-4
PubChem CID: 185196
Max Phase: Preclinical
Molecular Formula: C14H25F3OS
Molecular Weight: 298.41
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CCCCCCCCCCCSCC(=O)C(F)(F)F
Standard InChI: InChI=1S/C14H25F3OS/c1-2-3-4-5-6-7-8-9-10-11-19-12-13(18)14(15,16)17/h2-12H2,1H3
Standard InChI Key: KYDANCUFMCPVOZ-UHFFFAOYSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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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 |
|---|
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 298.41 | Molecular Weight (Monoisotopic): 298.1578 | AlogP: 5.38 | #Rotatable Bonds: 12 |
| Polar Surface Area: 17.07 | Molecular Species: NEUTRAL | HBA: 2 | HBD: ┄ |
| #RO5 Violations: 1 | HBA (Lipinski): 1 | HBD (Lipinski): ┄ | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 9.86 | CX Basic pKa: ┄ | CX LogP: 6.18 | CX LogD: 6.18 |
| Aromatic Rings: ┄ | Heavy Atoms: 19 | QED Weighted: 0.45 | Np Likeness Score: -0.50 |
| 1. 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] |
| 2. 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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