| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2334629
Max Phase: Preclinical
Molecular Formula: C25H17F3N4O2S
Molecular Weight: 494.50
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(NCc1nccs1)c1cccc(-c2nc3cc(Oc4ccccc4C(F)(F)F)ccc3[nH]2)c1
Standard InChI: InChI=1S/C25H17F3N4O2S/c26-25(27,28)18-6-1-2-7-21(18)34-17-8-9-19-20(13-17)32-23(31-19)15-4-3-5-16(12-15)24(33)30-14-22-29-10-11-35-22/h1-13H,14H2,(H,30,33)(H,31,32)
Standard InChI Key: WFBRHZQKMKOHGX-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: 494.50 | Molecular Weight (Monoisotopic): 494.1024 | AlogP: 6.43 | #Rotatable Bonds: 6 |
| Polar Surface Area: 79.90 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 2 |
| #RO5 Violations: 1 | HBA (Lipinski): 6 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 11.65 | CX Basic pKa: 5.33 | CX LogP: 5.19 | CX LogD: 5.19 |
| Aromatic Rings: 5 | Heavy Atoms: 35 | QED Weighted: 0.29 | Np Likeness Score: -1.75 |
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):