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ID: ALA2420363
Max Phase: Preclinical
Molecular Formula: C13H12F6O
Molecular Weight: 298.23
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(CCCCc1ccc(F)cc1)C(F)(F)C(F)(F)F
Standard InChI: InChI=1S/C13H12F6O/c14-10-7-5-9(6-8-10)3-1-2-4-11(20)12(15,16)13(17,18)19/h5-8H,1-4H2
Standard InChI Key: CYKQFWIHPNUQJR-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: 298.23 | Molecular Weight (Monoisotopic): 298.0792 | AlogP: 4.31 | #Rotatable Bonds: 6 |
| Polar Surface Area: 17.07 | Molecular Species: NEUTRAL | HBA: 1 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 1 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 5.25 | CX LogD: 5.25 |
| Aromatic Rings: 1 | Heavy Atoms: 20 | QED Weighted: 0.56 | Np Likeness Score: -0.50 |
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):