ID: ALA332137
Chembl Id: CHEMBL332137
PubChem CID: 10415246
Max Phase: Preclinical
Molecular Formula: C34H43N5S
Molecular Weight: 553.82
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CCCCCCCN(CCCCCSc1nc(-c2ccccc2)c(-c2ccccc2)[nH]1)C(=N)Nc1ccccc1
Standard InChI: InChI=1S/C34H43N5S/c1-2-3-4-5-16-25-39(33(35)36-30-23-14-8-15-24-30)26-17-9-18-27-40-34-37-31(28-19-10-6-11-20-28)32(38-34)29-21-12-7-13-22-29/h6-8,10-15,19-24H,2-5,9,16-18,25-27H2,1H3,(H2,35,36)(H,37,38)
Standard InChI Key: RZXKSGGKCGNWEZ-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: 553.82 | Molecular Weight (Monoisotopic): 553.3239 | AlogP: 9.33 | #Rotatable Bonds: 16 |
| Polar Surface Area: 67.80 | Molecular Species: BASE | HBA: 3 | HBD: 3 |
| #RO5 Violations: 2 | HBA (Lipinski): 5 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 11.21 | CX Basic pKa: 10.58 | CX LogP: 9.19 | CX LogD: 7.29 |
| Aromatic Rings: 4 | Heavy Atoms: 40 | QED Weighted: 0.06 | Np Likeness Score: -0.83 |
| 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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