ID: ALA3426172
Chembl Id: CHEMBL3426172
PubChem CID: 118736980
Max Phase: Preclinical
Molecular Formula: C21H13BrN2O4S
Molecular Weight: 469.32
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: O=C1NC2(C(=O)N1S(=O)(=O)c1ccc(Br)cc1)c1ccccc1-c1ccccc12
Standard InChI: InChI=1S/C21H13BrN2O4S/c22-13-9-11-14(12-10-13)29(27,28)24-19(25)21(23-20(24)26)17-7-3-1-5-15(17)16-6-2-4-8-18(16)21/h1-12H,(H,23,26)
Standard InChI Key: XQBCKMANTYFHKX-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 |
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| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 469.32 | Molecular Weight (Monoisotopic): 467.9779 | AlogP: 3.61 | #Rotatable Bonds: 2 |
| Polar Surface Area: 83.55 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 9.49 | CX Basic pKa: ┄ | CX LogP: 4.19 | CX LogD: 4.19 |
| Aromatic Rings: 3 | Heavy Atoms: 29 | QED Weighted: 0.58 | Np Likeness Score: -0.71 |
| 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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