| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3952370
Max Phase: Preclinical
Molecular Formula: C22H22FN3O3
Molecular Weight: 395.43
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C1OCc2ccc(NC(=O)N3CCC(N4CCc5ccc(F)cc54)CC3)cc21
Standard InChI: InChI=1S/C22H22FN3O3/c23-16-3-1-14-5-10-26(20(14)11-16)18-6-8-25(9-7-18)22(28)24-17-4-2-15-13-29-21(27)19(15)12-17/h1-4,11-12,18H,5-10,13H2,(H,24,28)
Standard InChI Key: VUEIYLONRRVJJT-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: 395.43 | Molecular Weight (Monoisotopic): 395.1645 | AlogP: 3.56 | #Rotatable Bonds: 2 |
| Polar Surface Area: 61.88 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 12.92 | CX Basic pKa: 2.68 | CX LogP: 2.98 | CX LogD: 2.98 |
| Aromatic Rings: 2 | Heavy Atoms: 29 | QED Weighted: 0.79 | Np Likeness Score: -1.20 |
References
| 1. (2016) Substituted piperidinyl-carboxamide derivatives useful as SCD 1 inhibitors, |
Source
Source(1):