| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3918573
Max Phase: Preclinical
Molecular Formula: C20H21FN4O3S
Molecular Weight: 416.48
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(Nc1nc2c(s1)CC(O)CC2)N1CCC(c2noc3ccc(F)cc23)CC1
Standard InChI: InChI=1S/C20H21FN4O3S/c21-12-1-4-16-14(9-12)18(24-28-16)11-5-7-25(8-6-11)20(27)23-19-22-15-3-2-13(26)10-17(15)29-19/h1,4,9,11,13,26H,2-3,5-8,10H2,(H,22,23,27)
Standard InChI Key: VBTAHQJOCMSDHL-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: 416.48 | Molecular Weight (Monoisotopic): 416.1318 | AlogP: 3.68 | #Rotatable Bonds: 2 |
| 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: 7.85 | CX Basic pKa: | CX LogP: 2.67 | CX LogD: 2.54 |
| Aromatic Rings: 3 | Heavy Atoms: 29 | QED Weighted: 0.66 | Np Likeness Score: -1.75 |
References
| 1. (2016) Substituted piperidinyl-carboxamide derivatives useful as SCD 1 inhibitors, |
Source
Source(1):