| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3957689
Max Phase: Preclinical
Molecular Formula: C21H21FN4O3
Molecular Weight: 396.42
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CNC(=O)c1cccc(NC(=O)N2CCC(c3noc4ccc(F)cc34)CC2)c1
Standard InChI: InChI=1S/C21H21FN4O3/c1-23-20(27)14-3-2-4-16(11-14)24-21(28)26-9-7-13(8-10-26)19-17-12-15(22)5-6-18(17)29-25-19/h2-6,11-13H,7-10H2,1H3,(H,23,27)(H,24,28)
Standard InChI Key: ANGSQFFGSKRQFQ-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: 396.42 | Molecular Weight (Monoisotopic): 396.1598 | AlogP: 3.74 | #Rotatable Bonds: 3 |
| Polar Surface Area: 87.47 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 13.05 | CX Basic pKa: | CX LogP: 2.33 | CX LogD: 2.33 |
| Aromatic Rings: 3 | Heavy Atoms: 29 | QED Weighted: 0.71 | Np Likeness Score: -1.95 |
References
| 1. (2016) Substituted piperidinyl-carboxamide derivatives useful as SCD 1 inhibitors, |
Source
Source(1):