| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2238396
Max Phase: Preclinical
Molecular Formula: C20H18N2O5S
Molecular Weight: 398.44
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1ccc(S(=O)(=O)Nc2ccc(OCc3ccc([N+](=O)[O-])cc3)cc2)cc1
Standard InChI: InChI=1S/C20H18N2O5S/c1-15-2-12-20(13-3-15)28(25,26)21-17-6-10-19(11-7-17)27-14-16-4-8-18(9-5-16)22(23)24/h2-13,21H,14H2,1H3
Standard InChI Key: HYBWOUSUSMEXJF-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: 398.44 | Molecular Weight (Monoisotopic): 398.0936 | AlogP: 4.28 | #Rotatable Bonds: 7 |
| Polar Surface Area: 98.54 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 8.24 | CX Basic pKa: | CX LogP: 4.48 | CX LogD: 4.43 |
| Aromatic Rings: 3 | Heavy Atoms: 28 | QED Weighted: 0.47 | Np Likeness Score: -1.59 |
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):