ID: ALA332487
Chembl Id: CHEMBL332487
PubChem CID: 10054895
Max Phase: Preclinical
Molecular Formula: C40H54N4OS
Molecular Weight: 638.97
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CCCCCCCN(CCCCCSc1nc(-c2ccccc2)c(-c2ccccc2)[nH]1)C(=O)Nc1c(C(C)C)cccc1C(C)C
Standard InChI: InChI=1S/C40H54N4OS/c1-6-7-8-9-17-27-44(40(45)43-38-34(30(2)3)25-20-26-35(38)31(4)5)28-18-12-19-29-46-39-41-36(32-21-13-10-14-22-32)37(42-39)33-23-15-11-16-24-33/h10-11,13-16,20-26,30-31H,6-9,12,17-19,27-29H2,1-5H3,(H,41,42)(H,43,45)
Standard InChI Key: CSQPJRLYLSZMJR-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: 638.97 | Molecular Weight (Monoisotopic): 638.4018 | AlogP: 11.76 | #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: 11.99 | CX LogD: 11.99 |
| Aromatic Rings: 4 | Heavy Atoms: 46 | QED Weighted: 0.08 | Np Likeness Score: -0.96 |
| 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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