| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3910654
Max Phase: Preclinical
Molecular Formula: C21H24FN3O2
Molecular Weight: 369.44
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(Nc1cccc(CO)c1)N1CCC(N2CCc3ccc(F)cc32)CC1
Standard InChI: InChI=1S/C21H24FN3O2/c22-17-5-4-16-6-11-25(20(16)13-17)19-7-9-24(10-8-19)21(27)23-18-3-1-2-15(12-18)14-26/h1-5,12-13,19,26H,6-11,14H2,(H,23,27)
Standard InChI Key: MZCTYGZZHDAKPI-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: 369.44 | Molecular Weight (Monoisotopic): 369.1853 | AlogP: 3.38 | #Rotatable Bonds: 3 |
| Polar Surface Area: 55.81 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 13.31 | CX Basic pKa: 2.68 | CX LogP: 2.66 | CX LogD: 2.66 |
| Aromatic Rings: 2 | Heavy Atoms: 27 | QED Weighted: 0.87 | Np Likeness Score: -1.36 |
References
| 1. (2016) Substituted piperidinyl-carboxamide derivatives useful as SCD 1 inhibitors, |
Source
Source(1):