| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3973579
Max Phase: Preclinical
Molecular Formula: C20H24FN5O2S
Molecular Weight: 417.51
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CNC(=O)Cc1csc(NC(=O)N2CCC(N3CCc4ccc(F)cc43)CC2)n1
Standard InChI: InChI=1S/C20H24FN5O2S/c1-22-18(27)11-15-12-29-19(23-15)24-20(28)25-7-5-16(6-8-25)26-9-4-13-2-3-14(21)10-17(13)26/h2-3,10,12,16H,4-9,11H2,1H3,(H,22,27)(H,23,24,28)
Standard InChI Key: ILFMGNOTWJSPQG-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: 417.51 | Molecular Weight (Monoisotopic): 417.1635 | AlogP: 2.63 | #Rotatable Bonds: 4 |
| Polar Surface Area: 77.57 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 7.78 | CX Basic pKa: 2.68 | CX LogP: 2.21 | CX LogD: 2.07 |
| Aromatic Rings: 2 | Heavy Atoms: 29 | QED Weighted: 0.80 | Np Likeness Score: -2.27 |
References
| 1. (2016) Substituted piperidinyl-carboxamide derivatives useful as SCD 1 inhibitors, |
Source
Source(1):