| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3942485
Max Phase: Preclinical
Molecular Formula: C23H23FN4O2S
Molecular Weight: 438.53
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCCc1nc2ccc(NC(=O)N3CCC(c4noc5ccc(F)cc45)CC3)cc2s1
Standard InChI: InChI=1S/C23H23FN4O2S/c1-2-3-21-26-18-6-5-16(13-20(18)31-21)25-23(29)28-10-8-14(9-11-28)22-17-12-15(24)4-7-19(17)30-27-22/h4-7,12-14H,2-3,8-11H2,1H3,(H,25,29)
Standard InChI Key: VANSFYQPKNRCRQ-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: 438.53 | Molecular Weight (Monoisotopic): 438.1526 | AlogP: 5.94 | #Rotatable Bonds: 4 |
| Polar Surface Area: 71.26 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 13.00 | CX Basic pKa: 2.84 | CX LogP: 4.66 | CX LogD: 4.66 |
| Aromatic Rings: 4 | Heavy Atoms: 31 | QED Weighted: 0.43 | Np Likeness Score: -2.34 |
References
| 1. (2016) Substituted piperidinyl-carboxamide derivatives useful as SCD 1 inhibitors, |
Source
Source(1):