ID: ALA2238395
Chembl Id: CHEMBL2238395
PubChem CID: 76322764
Max Phase: Preclinical
Molecular Formula: C21H21NO3S
Molecular Weight: 367.47
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: Cc1ccc(COc2ccc(NS(=O)(=O)c3ccc(C)cc3)cc2)cc1
Standard InChI: InChI=1S/C21H21NO3S/c1-16-3-7-18(8-4-16)15-25-20-11-9-19(10-12-20)22-26(23,24)21-13-5-17(2)6-14-21/h3-14,22H,15H2,1-2H3
Standard InChI Key: HZJUTDSLLJUNAE-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: 367.47 | Molecular Weight (Monoisotopic): 367.1242 | AlogP: 4.68 | #Rotatable Bonds: 6 |
| Polar Surface Area: 55.40 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 8.24 | CX Basic pKa: ┄ | CX LogP: 5.05 | CX LogD: 5.00 |
| Aromatic Rings: 3 | Heavy Atoms: 26 | QED Weighted: 0.69 | Np Likeness Score: -1.28 |
| 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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