| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2334627
Max Phase: Preclinical
Molecular Formula: C28H17F3N2O2
Molecular Weight: 470.45
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(c1ccccc1)c1ccc2[nH]c(-c3ccc(C(=O)c4ccccc4C(F)(F)F)cc3)nc2c1
Standard InChI: InChI=1S/C28H17F3N2O2/c29-28(30,31)22-9-5-4-8-21(22)26(35)18-10-12-19(13-11-18)27-32-23-15-14-20(16-24(23)33-27)25(34)17-6-2-1-3-7-17/h1-16H,(H,32,33)
Standard InChI Key: WROPECRXSBAIGL-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: 470.45 | Molecular Weight (Monoisotopic): 470.1242 | AlogP: 6.71 | #Rotatable Bonds: 5 |
| Polar Surface Area: 62.82 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 10.88 | CX Basic pKa: 4.22 | CX LogP: 7.08 | CX LogD: 7.08 |
| Aromatic Rings: 5 | Heavy Atoms: 35 | QED Weighted: 0.29 | Np Likeness Score: -0.94 |
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):