| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2334648
Max Phase: Preclinical
Molecular Formula: C25H21F3N4O2
Molecular Weight: 466.46
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(c1ccccc1C(F)(F)F)N1CC2=C(C1)CN(c1ccc(OCc3ccccc3)nn1)C2
Standard InChI: InChI=1S/C25H21F3N4O2/c26-25(27,28)21-9-5-4-8-20(21)24(33)32-14-18-12-31(13-19(18)15-32)22-10-11-23(30-29-22)34-16-17-6-2-1-3-7-17/h1-11H,12-16H2
Standard InChI Key: TZJDTWRLZBZOTG-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: 466.46 | Molecular Weight (Monoisotopic): 466.1617 | AlogP: 4.35 | #Rotatable Bonds: 5 |
| Polar Surface Area: 58.56 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 2.58 | CX LogP: 4.11 | CX LogD: 4.11 |
| Aromatic Rings: 3 | Heavy Atoms: 34 | QED Weighted: 0.52 | Np Likeness Score: -1.48 |
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):