ID: ALA2238397
Chembl Id: CHEMBL2238397
PubChem CID: 76333576
Max Phase: Preclinical
Molecular Formula: C20H18ClNO3S
Molecular Weight: 387.89
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: Cc1ccc(S(=O)(=O)Nc2ccc(OCc3cccc(Cl)c3)cc2)cc1
Standard InChI: InChI=1S/C20H18ClNO3S/c1-15-5-11-20(12-6-15)26(23,24)22-18-7-9-19(10-8-18)25-14-16-3-2-4-17(21)13-16/h2-13,22H,14H2,1H3
Standard InChI Key: KYQNAIYUJORBSK-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: 387.89 | Molecular Weight (Monoisotopic): 387.0696 | AlogP: 5.03 | #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: 5.15 | CX LogD: 5.09 |
| Aromatic Rings: 3 | Heavy Atoms: 26 | QED Weighted: 0.65 | Np Likeness Score: -1.70 |
| 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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