| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2238402
Max Phase: Preclinical
Molecular Formula: C27H24ClNO5S2
Molecular Weight: 542.08
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1ccc(S(=O)(=O)N(c2ccc(OCc3ccc(Cl)cc3)cc2)S(=O)(=O)c2ccc(C)cc2)cc1
Standard InChI: InChI=1S/C27H24ClNO5S2/c1-20-3-15-26(16-4-20)35(30,31)29(36(32,33)27-17-5-21(2)6-18-27)24-11-13-25(14-12-24)34-19-22-7-9-23(28)10-8-22/h3-18H,19H2,1-2H3
Standard InChI Key: UKYXXJBXDVYMTH-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: 542.08 | Molecular Weight (Monoisotopic): 541.0784 | AlogP: 6.12 | #Rotatable Bonds: 8 |
| Polar Surface Area: 80.75 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 0 |
| #RO5 Violations: 2 | HBA (Lipinski): 6 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 7.26 | CX LogD: 7.26 |
| Aromatic Rings: 4 | Heavy Atoms: 36 | QED Weighted: 0.27 | Np Likeness Score: -0.93 |
References
| 1. Abu Khalaf R, Abu Sheikha G, Al-Shaer M, Albadawi G, Taha M. (2012) Design, synthesis, and biological evaluation of sulfonic acid ester and benzenesulfonamide derivatives as potential CETP inhibitors, 21 (11): [10.1007/s00044-011-9917-5] |
Source
Source(1):