ID: ALA1726914
Chembl Id: CHEMBL1726914
PubChem CID: 949489
Max Phase: Preclinical
Molecular Formula: C15H17F3N2O2S
Molecular Weight: 346.37
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CCOC(=O)CSc1nc(C(C)(C)C)cc(C(F)(F)F)c1C#N
Standard InChI: InChI=1S/C15H17F3N2O2S/c1-5-22-12(21)8-23-13-9(7-19)10(15(16,17)18)6-11(20-13)14(2,3)4/h6H,5,8H2,1-4H3
Standard InChI Key: OHOWZZVVAXAYKD-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: 346.37 | Molecular Weight (Monoisotopic): 346.0963 | AlogP: 3.92 | #Rotatable Bonds: 4 |
| Polar Surface Area: 62.98 | Molecular Species: NEUTRAL | HBA: 5 | HBD: ┄ |
| #RO5 Violations: ┄ | HBA (Lipinski): 4 | HBD (Lipinski): ┄ | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: ┄ | CX LogP: 4.31 | CX LogD: 4.31 |
| Aromatic Rings: 1 | Heavy Atoms: 23 | QED Weighted: 0.61 | Np Likeness Score: -1.71 |
| 1. PubChem BioAssay data set, |
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