ID: ALA3093405
Chembl Id: CHEMBL3093405
PubChem CID: 62709758
Max Phase: Preclinical
Molecular Formula: C12H12F3NO2
Molecular Weight: 259.23
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: O=C(O)c1cc(C(F)(F)F)ccc1NCC1CC1
Standard InChI: InChI=1S/C12H12F3NO2/c13-12(14,15)8-3-4-10(9(5-8)11(17)18)16-6-7-1-2-7/h3-5,7,16H,1-2,6H2,(H,17,18)
Standard InChI Key: GGTFFEIEMYKYNU-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: 259.23 | Molecular Weight (Monoisotopic): 259.0820 | AlogP: 3.23 | #Rotatable Bonds: 4 |
| Polar Surface Area: 49.33 | Molecular Species: ACID | HBA: 2 | HBD: 2 |
| #RO5 Violations: ┄ | HBA (Lipinski): 3 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 2.03 | CX Basic pKa: 4.84 | CX LogP: 3.41 | CX LogD: 0.59 |
| Aromatic Rings: 1 | Heavy Atoms: 18 | QED Weighted: 0.87 | Np Likeness Score: -1.02 |
| 1. Sun S, Dean R, Jia Q, Zenova A, Zhong J, Grayson C, Xie C, Lindgren A, Samra P, Sojo L, van Heek M, Lin L, Percival D, Fu JM, Winther MD, Zhang Z.. (2013) Discovery of XEN445: a potent and selective endothelial lipase inhibitor raises plasma HDL-cholesterol concentration in mice., 21 (24): [PMID:24211162] [10.1016/j.bmc.2013.10.023] |
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