| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3955133
Max Phase: Preclinical
Molecular Formula: C18H19FN4O3S
Molecular Weight: 390.44
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(Nc1ncc(CCO)s1)N1CCC(c2noc3ccc(F)cc23)CC1
Standard InChI: InChI=1S/C18H19FN4O3S/c19-12-1-2-15-14(9-12)16(22-26-15)11-3-6-23(7-4-11)18(25)21-17-20-10-13(27-17)5-8-24/h1-2,9-11,24H,3-8H2,(H,20,21,25)
Standard InChI Key: LQJCUFUIVZGFLP-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: 390.44 | Molecular Weight (Monoisotopic): 390.1162 | AlogP: 3.37 | #Rotatable Bonds: 4 |
| Polar Surface Area: 91.49 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 7.86 | CX Basic pKa: 0.21 | CX LogP: 2.25 | CX LogD: 2.13 |
| Aromatic Rings: 3 | Heavy Atoms: 27 | QED Weighted: 0.71 | Np Likeness Score: -1.90 |
References
| 1. (2016) Substituted piperidinyl-carboxamide derivatives useful as SCD 1 inhibitors, |
Source
Source(1):