| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3984654
Max Phase: Preclinical
Molecular Formula: C22H25FN4O3
Molecular Weight: 412.46
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: NC(=O)c1cc(NC(=O)N2CCC(N3CCc4ccc(F)cc43)CC2)ccc1CO
Standard InChI: InChI=1S/C22H25FN4O3/c23-16-3-1-14-5-10-27(20(14)11-16)18-6-8-26(9-7-18)22(30)25-17-4-2-15(13-28)19(12-17)21(24)29/h1-4,11-12,18,28H,5-10,13H2,(H2,24,29)(H,25,30)
Standard InChI Key: CBISJAYYHBPCJK-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: 412.46 | Molecular Weight (Monoisotopic): 412.1911 | AlogP: 2.48 | #Rotatable Bonds: 4 |
| Polar Surface Area: 98.90 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 12.99 | CX Basic pKa: 2.68 | CX LogP: 1.51 | CX LogD: 1.51 |
| Aromatic Rings: 2 | Heavy Atoms: 30 | QED Weighted: 0.72 | Np Likeness Score: -1.34 |
References
| 1. (2016) Substituted piperidinyl-carboxamide derivatives useful as SCD 1 inhibitors, |
Source
Source(1):