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ID: ALA2420372
Max Phase: Preclinical
Molecular Formula: C14H17F3O3
Molecular Weight: 290.28
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1ccc(CCCCC(=O)C(F)(F)F)c(OC)c1
Standard InChI: InChI=1S/C14H17F3O3/c1-19-11-8-7-10(12(9-11)20-2)5-3-4-6-13(18)14(15,16)17/h7-9H,3-6H2,1-2H3
Standard InChI Key: IZNWJJBVOGNCEQ-UHFFFAOYSA-N
Associated Targets(Human)
Phospholipase A2 group V 238 Activities
Cytosolic phospholipase A2 785 Activities
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Calcium-independent phospholipase A2 359 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: 290.28 | Molecular Weight (Monoisotopic): 290.1130 | AlogP: 3.55 | #Rotatable Bonds: 7 |
| Polar Surface Area: 35.53 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 4.09 | CX LogD: 4.09 |
| Aromatic Rings: 1 | Heavy Atoms: 20 | QED Weighted: 0.72 | Np Likeness Score: -0.10 |
References
| 1. Magrioti V, Nikolaou A, Smyrniotou A, Shah I, Constantinou-Kokotou V, Dennis EA, Kokotos G.. (2013) New potent and selective polyfluoroalkyl ketone inhibitors of GVIA calcium-independent phospholipase A2., 21 (18): [PMID:23916152] [10.1016/j.bmc.2013.07.010] |
Source
Source(1):