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2-[4-Phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-1-pyrrolidin-1-ylpropan-1-one
ID: ALA1449091
Max Phase: Preclinical
Molecular Formula: C18H18F3N3OS
Molecular Weight: 381.42
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(Sc1nc(-c2ccccc2)cc(C(F)(F)F)n1)C(=O)N1CCCC1
Standard InChI: InChI=1S/C18H18F3N3OS/c1-12(16(25)24-9-5-6-10-24)26-17-22-14(13-7-3-2-4-8-13)11-15(23-17)18(19,20)21/h2-4,7-8,11-12H,5-6,9-10H2,1H3
Standard InChI Key: SMFHVUMOGMGCKT-UHFFFAOYSA-N
Associated Targets(Human)
Associated Targets(non-human)
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 |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 381.42 | Molecular Weight (Monoisotopic): 381.1123 | AlogP: 4.27 | #Rotatable Bonds: 4 |
| Polar Surface Area: 46.09 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 1.56 | CX LogP: 4.44 | CX LogD: 4.44 |
| Aromatic Rings: 2 | Heavy Atoms: 26 | QED Weighted: 0.59 | Np Likeness Score: -1.83 |
References
| 1. PubChem BioAssay data set, |
| 2. PubChem BioAssay data set, |
