| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3953623
Max Phase: Preclinical
Molecular Formula: C20H23FN4O3S
Molecular Weight: 418.49
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCOC(=O)c1csc(NC(=O)N2CCC(N3CCc4ccc(F)cc43)CC2)n1
Standard InChI: InChI=1S/C20H23FN4O3S/c1-2-28-18(26)16-12-29-19(22-16)23-20(27)24-8-6-15(7-9-24)25-10-5-13-3-4-14(21)11-17(13)25/h3-4,11-12,15H,2,5-10H2,1H3,(H,22,23,27)
Standard InChI Key: HSEXIOBRLKPNTB-UHFFFAOYSA-N
Associated Targets(non-human)
Acyl-CoA desaturase 1 506 Activities
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: 418.49 | Molecular Weight (Monoisotopic): 418.1475 | AlogP: 3.52 | #Rotatable Bonds: 4 |
| Polar Surface Area: 74.77 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 7.74 | CX Basic pKa: 2.68 | CX LogP: 3.31 | CX LogD: 3.16 |
| Aromatic Rings: 2 | Heavy Atoms: 29 | QED Weighted: 0.77 | Np Likeness Score: -2.01 |
References
| 1. (2016) Substituted piperidinyl-carboxamide derivatives useful as SCD 1 inhibitors, |
Source
Source(1):