| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2288504
Max Phase: Preclinical
Molecular Formula: C17H22N6O6S
Molecular Weight: 438.47
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCCCNC(=O)c1cccnc1S(=O)(=O)NC(=O)Nc1nc(OC)cc(OC)n1
Standard InChI: InChI=1S/C17H22N6O6S/c1-4-5-8-18-14(24)11-7-6-9-19-15(11)30(26,27)23-17(25)22-16-20-12(28-2)10-13(21-16)29-3/h6-7,9-10H,4-5,8H2,1-3H3,(H,18,24)(H2,20,21,22,23,25)
Standard InChI Key: WZHYYONJKRLKOL-UHFFFAOYSA-N
Associated Targets(non-human)
Zea mays 820 Activities
Molecule Features
| 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 |
Drug Indications
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 438.47 | Molecular Weight (Monoisotopic): 438.1322 | AlogP: 0.93 | #Rotatable Bonds: 9 |
| 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: 1.88 | CX LogD: 0.95 |
| Aromatic Rings: 2 | Heavy Atoms: 30 | QED Weighted: 0.48 | Np Likeness Score: -1.38 |
References
| 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] |
Source
Source(1):