ID: ALA162721
Chembl Id: CHEMBL162721
PubChem CID: 44375780
Max Phase: Preclinical
Molecular Formula: C21H22F3NO3
Molecular Weight: 393.41
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CC(C)c1cccc(C(C)C)c1OC(=O)CC(=O)Nc1c(F)cc(F)cc1F
Standard InChI: InChI=1S/C21H22F3NO3/c1-11(2)14-6-5-7-15(12(3)4)21(14)28-19(27)10-18(26)25-20-16(23)8-13(22)9-17(20)24/h5-9,11-12H,10H2,1-4H3,(H,25,26)
Standard InChI Key: UCVOKWYBENZMBJ-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 |
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| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 393.41 | Molecular Weight (Monoisotopic): 393.1552 | AlogP: 5.28 | #Rotatable Bonds: 6 |
| Polar Surface Area: 55.40 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 10.56 | CX Basic pKa: ┄ | CX LogP: 5.83 | CX LogD: 5.82 |
| Aromatic Rings: 2 | Heavy Atoms: 28 | QED Weighted: 0.41 | Np Likeness Score: -0.72 |
| 1. Sliskovic D, Picard J, Roark W, Essenburg A, Krause B, Minton L, Reindel J, Stanfield R. (1996) Inhibitors of acyl-CoA: cholesterol O-acyl transferase (ACAT) as hypocholesterolemic agents. The synthesis and biological activity of a series of malonester amides, 6 (6): [10.1016/0960-894X(96)00098-4] |
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