| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2334630
Max Phase: Preclinical
Molecular Formula: C26H17ClF3N3O2S
Molecular Weight: 527.96
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(NCc1ccc(Cl)s1)c1cccc(-c2nc3cc(Oc4ccccc4C(F)(F)F)ccc3[nH]2)c1
Standard InChI: InChI=1S/C26H17ClF3N3O2S/c27-23-11-9-18(36-23)14-31-25(34)16-5-3-4-15(12-16)24-32-20-10-8-17(13-21(20)33-24)35-22-7-2-1-6-19(22)26(28,29)30/h1-13H,14H2,(H,31,34)(H,32,33)
Standard InChI Key: XRVZEKWPDAOGQP-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: 527.96 | Molecular Weight (Monoisotopic): 527.0682 | AlogP: 7.69 | #Rotatable Bonds: 6 |
| Polar Surface Area: 67.01 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 2 |
| #RO5 Violations: 2 | HBA (Lipinski): 5 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 11.65 | CX Basic pKa: 5.33 | CX LogP: 7.14 | CX LogD: 7.14 |
| Aromatic Rings: 5 | Heavy Atoms: 36 | QED Weighted: 0.24 | Np Likeness Score: -1.83 |
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):