| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2288501
Max Phase: Preclinical
Molecular Formula: C18H22N6O7S
Molecular Weight: 466.48
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCC(=O)N(CC)C(=O)c1cccnc1S(=O)(=O)NC(=O)Nc1nc(OC)cc(OC)n1
Standard InChI: InChI=1S/C18H22N6O7S/c1-5-14(25)24(6-2)16(26)11-8-7-9-19-15(11)32(28,29)23-18(27)22-17-20-12(30-3)10-13(21-17)31-4/h7-10H,5-6H2,1-4H3,(H2,20,21,22,23,27)
Standard InChI Key: DAYTVZIAFNXULE-UHFFFAOYSA-N
Associated Targets(non-human)
Amaranthus viridis 153 Activities
Zea mays 820 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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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: 466.48 | Molecular Weight (Monoisotopic): 466.1271 | AlogP: 0.80 | #Rotatable Bonds: 8 |
| Polar Surface Area: 169.78 | Molecular Species: ACID | HBA: 10 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 13 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 4.98 | CX Basic pKa: 2.68 | CX LogP: 1.60 | CX LogD: 0.67 |
| Aromatic Rings: 2 | Heavy Atoms: 32 | QED Weighted: 0.57 | Np Likeness Score: -1.25 |
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):