| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3899938
Max Phase: Preclinical
Molecular Formula: C21H23FN4O2
Molecular Weight: 382.44
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: NC(=O)c1cccc(NC(=O)N2CCC(N3CCc4ccc(F)cc43)CC2)c1
Standard InChI: InChI=1S/C21H23FN4O2/c22-16-5-4-14-6-11-26(19(14)13-16)18-7-9-25(10-8-18)21(28)24-17-3-1-2-15(12-17)20(23)27/h1-5,12-13,18H,6-11H2,(H2,23,27)(H,24,28)
Standard InChI Key: RTZLJFOUSDWYHQ-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: 382.44 | Molecular Weight (Monoisotopic): 382.1805 | AlogP: 2.98 | #Rotatable Bonds: 3 |
| Polar Surface Area: 78.67 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 13.04 | CX Basic pKa: 2.68 | CX LogP: 2.28 | CX LogD: 2.28 |
| Aromatic Rings: 2 | Heavy Atoms: 28 | QED Weighted: 0.86 | Np Likeness Score: -1.73 |
References
| 1. (2016) Substituted piperidinyl-carboxamide derivatives useful as SCD 1 inhibitors, |
Source
Source(1):