ID: ALA332705
Chembl Id: CHEMBL332705
PubChem CID: 10415883
Max Phase: Preclinical
Molecular Formula: C36H46N4OS
Molecular Weight: 582.86
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CCCCCCCCNC(=O)N(CCCCCSc1nc(-c2ccccc2)c(-c2ccccc2)[nH]1)Cc1ccccc1
Standard InChI: InChI=1S/C36H46N4OS/c1-2-3-4-5-6-17-26-37-36(41)40(29-30-20-11-7-12-21-30)27-18-10-19-28-42-35-38-33(31-22-13-8-14-23-31)34(39-35)32-24-15-9-16-25-32/h7-9,11-16,20-25H,2-6,10,17-19,26-29H2,1H3,(H,37,41)(H,38,39)
Standard InChI Key: CARPDOJXORCHLG-UHFFFAOYSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| 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 |
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 582.86 | Molecular Weight (Monoisotopic): 582.3392 | AlogP: 9.58 | #Rotatable Bonds: 18 |
| Polar Surface Area: 61.02 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 2 |
| #RO5 Violations: 2 | HBA (Lipinski): 5 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 10.99 | CX Basic pKa: 4.03 | CX LogP: 9.65 | CX LogD: 9.65 |
| Aromatic Rings: 4 | Heavy Atoms: 42 | QED Weighted: 0.09 | Np Likeness Score: -1.13 |
| 1. Higley CA, Wilde RG, Maduskuie TP, Johnson AL, Pennev P, Billheimer JT, Robinson CS, Gillies PJ, Wexler RR.. (1994) Acyl CoA:cholesterol acyltransferase (ACAT) inhibitors: synthesis and structure-activity relationship studies of a new series of trisubstituted imidazoles., 37 (21): [PMID:7932580] [10.1021/jm00047a009] |
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