| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3960043
Max Phase: Preclinical
Molecular Formula: C20H19FN4O3
Molecular Weight: 382.39
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: NC(=O)c1cccc(NC(=O)N2CCC(c3noc4ccc(F)cc34)CC2)c1
Standard InChI: InChI=1S/C20H19FN4O3/c21-14-4-5-17-16(11-14)18(24-28-17)12-6-8-25(9-7-12)20(27)23-15-3-1-2-13(10-15)19(22)26/h1-5,10-12H,6-9H2,(H2,22,26)(H,23,27)
Standard InChI Key: BCVHFNLBLCIKPQ-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: 382.39 | Molecular Weight (Monoisotopic): 382.1441 | AlogP: 3.48 | #Rotatable Bonds: 3 |
| Polar Surface Area: 101.46 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 13.04 | CX Basic pKa: | CX LogP: 2.10 | CX LogD: 2.10 |
| Aromatic Rings: 3 | Heavy Atoms: 28 | QED Weighted: 0.72 | Np Likeness Score: -1.95 |
References
| 1. (2016) Substituted piperidinyl-carboxamide derivatives useful as SCD 1 inhibitors, |
Source
Source(1):