| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3217140
Max Phase: Preclinical
Molecular Formula: C27H27Cl4N3O2
Molecular Weight: 457.96
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1ccc2nc3cc(Cl)ccc3c(Nc3ccc(C(O)CCn4cccc4)cc3)c2c1.Cl.Cl.Cl
Standard InChI: InChI=1S/C27H24ClN3O2.3ClH/c1-33-21-9-11-24-23(17-21)27(22-10-6-19(28)16-25(22)30-24)29-20-7-4-18(5-8-20)26(32)12-15-31-13-2-3-14-31;;;/h2-11,13-14,16-17,26,32H,12,15H2,1H3,(H,29,30);3*1H
Standard InChI Key: HJDVNRCWRXDFPR-UHFFFAOYSA-N
Associated Targets(non-human)
Cholesteryl ester transfer protein 233 Activities
Molecule Features
| 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 |
Drug Indications
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 457.96 | Molecular Weight (Monoisotopic): 457.1557 | AlogP: 6.72 | #Rotatable Bonds: 7 |
| Polar Surface Area: 59.31 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 2 |
| #RO5 Violations: 1 | HBA (Lipinski): 5 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: 7.69 | CX LogP: 5.85 | CX LogD: 5.40 |
| Aromatic Rings: 5 | Heavy Atoms: 33 | QED Weighted: 0.27 | Np Likeness Score: -0.83 |
References
| 1. Abu Khalaf R, Abu Sheikha G, Bustanji Y, Taha MO.. (2010) Discovery of new cholesteryl ester transfer protein inhibitors via ligand-based pharmacophore modeling and QSAR analysis followed by synthetic exploration., 45 (4): [PMID:20116902] [10.1016/j.ejmech.2009.12.070] |
Source
Source(1):