ID: ALA119645
Chembl Id: CHEMBL119645
PubChem CID: 10393022
Max Phase: Preclinical
Molecular Formula: C35H49N3OS
Molecular Weight: 559.86
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CCCCCCCN(CCCCCSc1nc(-c2ccccc2)c(-c2ccccc2)[nH]1)C(=O)CC1CCCCC1
Standard InChI: InChI=1S/C35H49N3OS/c1-2-3-4-5-16-25-38(32(39)28-29-19-10-6-11-20-29)26-17-9-18-27-40-35-36-33(30-21-12-7-13-22-30)34(37-35)31-23-14-8-15-24-31/h7-8,12-15,21-24,29H,2-6,9-11,16-20,25-28H2,1H3,(H,36,37)
Standard InChI Key: QPNMPDJUGWYLOR-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: 559.86 | Molecular Weight (Monoisotopic): 559.3596 | AlogP: 9.78 | #Rotatable Bonds: 17 |
| 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: 9.89 | CX LogD: 9.89 |
| Aromatic Rings: 3 | Heavy Atoms: 40 | QED Weighted: 0.13 | Np Likeness Score: -0.88 |
| 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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