ID: ALA2238393
Chembl Id: CHEMBL2238393
PubChem CID: 76308231
Max Phase: Preclinical
Molecular Formula: C21H18F3NO3S
Molecular Weight: 421.44
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: Cc1ccc(S(=O)(=O)Nc2ccc(OCc3ccc(C(F)(F)F)cc3)cc2)cc1
Standard InChI: InChI=1S/C21H18F3NO3S/c1-15-2-12-20(13-3-15)29(26,27)25-18-8-10-19(11-9-18)28-14-16-4-6-17(7-5-16)21(22,23)24/h2-13,25H,14H2,1H3
Standard InChI Key: CTWNRJILCYANQX-UHFFFAOYSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| 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 |
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 421.44 | Molecular Weight (Monoisotopic): 421.0959 | AlogP: 5.39 | #Rotatable Bonds: 6 |
| Polar Surface Area: 55.40 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 8.24 | CX Basic pKa: ┄ | CX LogP: 5.42 | CX LogD: 5.37 |
| Aromatic Rings: 3 | Heavy Atoms: 29 | QED Weighted: 0.58 | Np Likeness Score: -1.50 |
| 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] |
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