| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2334651
Max Phase: Preclinical
Molecular Formula: C28H20F3N3O2
Molecular Weight: 487.48
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(NCc1cccc(C(F)(F)F)c1)c1ccc2[nH]c(-c3ccc(Oc4ccccc4)cc3)nc2c1
Standard InChI: InChI=1S/C28H20F3N3O2/c29-28(30,31)21-6-4-5-18(15-21)17-32-27(35)20-11-14-24-25(16-20)34-26(33-24)19-9-12-23(13-10-19)36-22-7-2-1-3-8-22/h1-16H,17H2,(H,32,35)(H,33,34)
Standard InChI Key: JZKCJZZEDPSQCQ-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: 487.48 | Molecular Weight (Monoisotopic): 487.1508 | AlogP: 6.97 | #Rotatable Bonds: 6 |
| Polar Surface Area: 67.01 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 2 |
| #RO5 Violations: 1 | HBA (Lipinski): 5 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 11.07 | CX Basic pKa: 4.38 | CX LogP: 6.46 | CX LogD: 6.46 |
| Aromatic Rings: 5 | Heavy Atoms: 36 | QED Weighted: 0.27 | Np Likeness Score: -1.47 |
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):