ID: ALA2288513
Chembl Id: CHEMBL2288513
PubChem CID: 76309299
Max Phase: Preclinical
Molecular Formula: C16H18N6O6S
Molecular Weight: 422.42
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: C=C(C)NC(=O)c1cccnc1S(=O)(=O)NC(=O)Nc1nc(OC)cc(OC)n1
Standard InChI: InChI=1S/C16H18N6O6S/c1-9(2)18-13(23)10-6-5-7-17-14(10)29(25,26)22-16(24)21-15-19-11(27-3)8-12(20-15)28-4/h5-8H,1H2,2-4H3,(H,18,23)(H2,19,20,21,22,24)
Standard InChI Key: VAZDURKUANQSOH-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: 422.42 | Molecular Weight (Monoisotopic): 422.1009 | AlogP: 0.66 | #Rotatable Bonds: 7 |
| Polar Surface Area: 161.50 | Molecular Species: ACID | HBA: 9 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 12 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 4.98 | CX Basic pKa: 2.68 | CX LogP: 1.13 | CX LogD: 0.20 |
| Aromatic Rings: 2 | Heavy Atoms: 29 | QED Weighted: 0.58 | Np Likeness Score: -1.17 |
| 1. MURAI S, HAGA T, SAKASHITA N, NAKAMURA Y, HONDA C, HONZAWA S, KIMURA F, TSUJII Y, NISHIYAMA R. (1995) Synthesis and Herbicidal Activity of Sulfonylureas; SL-950 and Its Related Compounds, 20 (4): [10.1584/jpestics.20.453] |
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