| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3979214
Max Phase: Preclinical
Molecular Formula: C21H25FN4O3S
Molecular Weight: 432.52
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCOC(=O)Cc1csc(NC(=O)N2CCC(N3CCc4ccc(F)cc43)CC2)n1
Standard InChI: InChI=1S/C21H25FN4O3S/c1-2-29-19(27)12-16-13-30-20(23-16)24-21(28)25-8-6-17(7-9-25)26-10-5-14-3-4-15(22)11-18(14)26/h3-4,11,13,17H,2,5-10,12H2,1H3,(H,23,24,28)
Standard InChI Key: DIAWYPGIDKPWRP-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: 432.52 | Molecular Weight (Monoisotopic): 432.1631 | AlogP: 3.45 | #Rotatable Bonds: 5 |
| 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: 7.78 | CX Basic pKa: 2.68 | CX LogP: 3.29 | CX LogD: 3.15 |
| Aromatic Rings: 2 | Heavy Atoms: 30 | QED Weighted: 0.73 | Np Likeness Score: -2.07 |
References
| 1. (2016) Substituted piperidinyl-carboxamide derivatives useful as SCD 1 inhibitors, |
Source
Source(1):