| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA305278
Max Phase: Preclinical
Molecular Formula: C24H18F9NO3
Molecular Weight: 539.39
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: OC(CN(Cc1cccc(OC(F)(F)C(F)F)c1)c1cccc(Oc2cc(F)cc(F)c2)c1)C(F)(F)F
Standard InChI: InChI=1S/C24H18F9NO3/c25-15-8-16(26)10-20(9-15)36-18-5-2-4-17(11-18)34(13-21(35)23(29,30)31)12-14-3-1-6-19(7-14)37-24(32,33)22(27)28/h1-11,21-22,35H,12-13H2
Standard InChI Key: NIJGBWORBOKMSG-UHFFFAOYSA-N
Associated Targets(Human)
Cholesteryl ester transfer protein 2422 Activities
Associated Targets(non-human)
Cholesteryl ester transfer protein 233 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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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: 539.39 | Molecular Weight (Monoisotopic): 539.1143 | AlogP: 6.92 | #Rotatable Bonds: 10 |
| Polar Surface Area: 41.93 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: 2 | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 11.04 | CX Basic pKa: | CX LogP: 7.07 | CX LogD: 7.07 |
| Aromatic Rings: 3 | Heavy Atoms: 37 | QED Weighted: 0.28 | Np Likeness Score: -0.97 |
References
| 1. Reinhard EJ, Wang JL, Durley RC, Fobian YM, Grapperhaus ML, Hickory BS, Massa MA, Norton MB, Promo MA, Tollefson MB, Vernier WF, Connolly DT, Witherbee BJ, Melton MA, Regina KJ, Smith ME, Sikorski JA.. (2003) Discovery of a simple picomolar inhibitor of cholesteryl ester transfer protein., 46 (11): [PMID:12747787] [10.1021/jm020528+] |
| 2. Castilho MS, Guido RV, Andricopulo AD.. (2007) 2D Quantitative structure-activity relationship studies on a series of cholesteryl ester transfer protein inhibitors., 15 (18): [PMID:17604633] [10.1016/j.bmc.2007.06.021] |
| 3. 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] |
| 4. Kelkar MA, Pednekar DV, Pimple SR, Akamanchi KG. (2004) 3D QSAR STUDIES OF INHIBITORS OF CHOLESTEROL ESTER TRANSFER PROTEIN (CETP) BY CoMFA, CoMSIA AND GFA METHODOLOGIES, 13 (8): [10.1007/s00044-004-0104-9] |
Source
Source(1):