ID: ALA3426248
Chembl Id: CHEMBL3426248
PubChem CID: 118737079
Max Phase: Preclinical
Molecular Formula: C22H16N2O5S
Molecular Weight: 420.45
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: COc1ccc(S(=O)(=O)N2C(=O)NC(=O)C23c2ccccc2-c2ccccc23)cc1
Standard InChI: InChI=1S/C22H16N2O5S/c1-29-14-10-12-15(13-11-14)30(27,28)24-21(26)23-20(25)22(24)18-8-4-2-6-16(18)17-7-3-5-9-19(17)22/h2-13H,1H3,(H,23,25,26)
Standard InChI Key: QTPXQCXENAOLDX-UHFFFAOYSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| 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: 420.45 | Molecular Weight (Monoisotopic): 420.0780 | AlogP: 2.86 | #Rotatable Bonds: 3 |
| Polar Surface Area: 92.78 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 7 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 8.01 | CX Basic pKa: ┄ | CX LogP: 3.26 | CX LogD: 3.17 |
| Aromatic Rings: 3 | Heavy Atoms: 30 | QED Weighted: 0.66 | Np Likeness Score: -0.54 |
| 1. Iqbal Z, Hameed S, Ali S, Tehseen Y, Shahid M, Iqbal J.. (2015) Synthesis, characterization, hypoglycemic and aldose reductase inhibition activity of arylsulfonylspiro[fluorene-9,5'-imidazolidine]-2',4'-diones., 98 [PMID:26005026] [10.1016/j.ejmech.2015.05.011] |
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