| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2238399
Max Phase: Preclinical
Molecular Formula: C21H21NO4S
Molecular Weight: 383.47
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1cccc(COc2ccc(NS(=O)(=O)c3ccc(C)cc3)cc2)c1
Standard InChI: InChI=1S/C21H21NO4S/c1-16-6-12-21(13-7-16)27(23,24)22-18-8-10-19(11-9-18)26-15-17-4-3-5-20(14-17)25-2/h3-14,22H,15H2,1-2H3
Standard InChI Key: VVZDGXANGLNAFD-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: 383.47 | Molecular Weight (Monoisotopic): 383.1191 | AlogP: 4.38 | #Rotatable Bonds: 7 |
| Polar Surface Area: 64.63 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 8.24 | CX Basic pKa: | CX LogP: 4.38 | CX LogD: 4.33 |
| Aromatic Rings: 3 | Heavy Atoms: 27 | QED Weighted: 0.66 | Np Likeness Score: -1.38 |
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):