ID: ALA332522
Chembl Id: CHEMBL332522
PubChem CID: 10416559
Max Phase: Preclinical
Molecular Formula: C41H47N3OS
Molecular Weight: 629.91
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CCCCCCCN(CCCCCSc1nc(-c2ccccc2)c(-c2ccccc2)[nH]1)C(=O)Cc1ccc(-c2ccccc2)cc1
Standard InChI: InChI=1S/C41H47N3OS/c1-2-3-4-5-16-29-44(38(45)32-33-25-27-35(28-26-33)34-19-10-6-11-20-34)30-17-9-18-31-46-41-42-39(36-21-12-7-13-22-36)40(43-41)37-23-14-8-15-24-37/h6-8,10-15,19-28H,2-5,9,16-18,29-32H2,1H3,(H,42,43)
Standard InChI Key: RCWIZDZVTGFFPA-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: 629.91 | Molecular Weight (Monoisotopic): 629.3440 | AlogP: 10.71 | #Rotatable Bonds: 18 |
| Polar Surface Area: 48.99 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 1 |
| #RO5 Violations: 2 | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 10.99 | CX Basic pKa: 4.03 | CX LogP: 11.07 | CX LogD: 11.07 |
| Aromatic Rings: 5 | Heavy Atoms: 46 | QED Weighted: 0.08 | Np Likeness Score: -0.84 |
| 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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