ID: ALA119606
Chembl Id: CHEMBL119606
PubChem CID: 10484067
Max Phase: Preclinical
Molecular Formula: C34H39F3N4S2
Molecular Weight: 624.84
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CCCCCCCN(CCCCCSc1nc(-c2ccccc2)c(-c2ccccc2)[nH]1)/C(S)=N\c1c(F)cc(F)cc1F
Standard InChI: InChI=1S/C34H39F3N4S2/c1-2-3-4-5-13-20-41(34(42)40-32-28(36)23-27(35)24-29(32)37)21-14-8-15-22-43-33-38-30(25-16-9-6-10-17-25)31(39-33)26-18-11-7-12-19-26/h6-7,9-12,16-19,23-24H,2-5,8,13-15,20-22H2,1H3,(H,38,39)(H,40,42)
Standard InChI Key: SZUZOAYICCBWHV-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: 624.84 | Molecular Weight (Monoisotopic): 624.2568 | AlogP: 10.31 | #Rotatable Bonds: 16 |
| Polar Surface Area: 44.28 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 2 |
| #RO5 Violations: 2 | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 6.57 | CX Basic pKa: 4.03 | CX LogP: 11.21 | CX LogD: 10.50 |
| Aromatic Rings: 4 | Heavy Atoms: 43 | QED Weighted: 0.04 | Np Likeness Score: -0.93 |
| 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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