| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2334652
Max Phase: Preclinical
Molecular Formula: C26H27N3O3
Molecular Weight: 429.52
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCn1c(COCc2ccccc2)nc2cc(C(=O)NCCc3ccc(O)cc3)ccc21
Standard InChI: InChI=1S/C26H27N3O3/c1-2-29-24-13-10-21(26(31)27-15-14-19-8-11-22(30)12-9-19)16-23(24)28-25(29)18-32-17-20-6-4-3-5-7-20/h3-13,16,30H,2,14-15,17-18H2,1H3,(H,27,31)
Standard InChI Key: PKHFTPSCRWMCGY-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: 429.52 | Molecular Weight (Monoisotopic): 429.2052 | AlogP: 4.45 | #Rotatable Bonds: 9 |
| Polar Surface Area: 76.38 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 9.50 | CX Basic pKa: 3.54 | CX LogP: 4.30 | CX LogD: 4.29 |
| Aromatic Rings: 4 | Heavy Atoms: 32 | QED Weighted: 0.41 | Np Likeness Score: -1.17 |
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):