ID: ALA3426173
Chembl Id: CHEMBL3426173
PubChem CID: 118736981
Max Phase: Preclinical
Molecular Formula: C21H13N3O6S
Molecular Weight: 435.42
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: O=C1NC2(C(=O)N1S(=O)(=O)c1ccc([N+](=O)[O-])cc1)c1ccccc1-c1ccccc12
Standard InChI: InChI=1S/C21H13N3O6S/c25-19-21(17-7-3-1-5-15(17)16-6-2-4-8-18(16)21)22-20(26)23(19)31(29,30)14-11-9-13(10-12-14)24(27)28/h1-12H,(H,22,26)
Standard InChI Key: DELBJUIUKATQKJ-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: 435.42 | Molecular Weight (Monoisotopic): 435.0525 | AlogP: 2.76 | #Rotatable Bonds: 3 |
| Polar Surface Area: 126.69 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 9 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 9.32 | CX Basic pKa: ┄ | CX LogP: 3.36 | CX LogD: 3.35 |
| Aromatic Rings: 3 | Heavy Atoms: 31 | QED Weighted: 0.38 | Np Likeness Score: -0.91 |
| 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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