| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2331588
Max Phase: Preclinical
Molecular Formula: C26H25F3N4O2
Molecular Weight: 482.51
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(CCc1ccccc1)Nc1ccc(N2CCN(C(=O)c3ccccc3C(F)(F)F)CC2)nc1
Standard InChI: InChI=1S/C26H25F3N4O2/c27-26(28,29)22-9-5-4-8-21(22)25(35)33-16-14-32(15-17-33)23-12-11-20(18-30-23)31-24(34)13-10-19-6-2-1-3-7-19/h1-9,11-12,18H,10,13-17H2,(H,31,34)
Standard InChI Key: DYGCSVJUSRRMNV-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: 482.51 | Molecular Weight (Monoisotopic): 482.1930 | AlogP: 4.63 | #Rotatable Bonds: 6 |
| Polar Surface Area: 65.54 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 5.49 | CX LogP: 4.78 | CX LogD: 4.78 |
| Aromatic Rings: 3 | Heavy Atoms: 35 | QED Weighted: 0.56 | Np Likeness Score: -1.91 |
References
| 1. Matter H, Zoller G, Herling AW, Sanchez-Arias JA, Philippo C, Namane C, Kohlmann M, Pfenninger A, Voss MD.. (2013) Benzimidazole-carboxamides as potent and bioavailable stearoyl-CoA desaturase (SCD1) inhibitors from ligand-based virtual screening and chemical optimization., 23 (6): [PMID:23395660] [10.1016/j.bmcl.2013.01.030] |
Source
Source(1):