| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3929666
Max Phase: Preclinical
Molecular Formula: C22H28FN5O2S
Molecular Weight: 445.56
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(Nc1nc2c(s1)CN(CCO)CC2)N1CCC(N2CCc3ccc(F)cc32)CC1
Standard InChI: InChI=1S/C22H28FN5O2S/c23-16-2-1-15-3-10-28(19(15)13-16)17-4-8-27(9-5-17)22(30)25-21-24-18-6-7-26(11-12-29)14-20(18)31-21/h1-2,13,17,29H,3-12,14H2,(H,24,25,30)
Standard InChI Key: VWQXKISJIJYIES-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: 445.56 | Molecular Weight (Monoisotopic): 445.1948 | AlogP: 2.69 | #Rotatable Bonds: 4 |
| Polar Surface Area: 71.94 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 7.80 | CX Basic pKa: 6.51 | CX LogP: 2.03 | CX LogD: 2.02 |
| Aromatic Rings: 2 | Heavy Atoms: 31 | QED Weighted: 0.76 | Np Likeness Score: -2.04 |
References
| 1. (2016) Substituted piperidinyl-carboxamide derivatives useful as SCD 1 inhibitors, |
Source
Source(1):