ID: ALA2288511
Chembl Id: CHEMBL2288511
PubChem CID: 76334711
Max Phase: Preclinical
Molecular Formula: C20H19ClN6O6S
Molecular Weight: 506.93
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: COc1cc(OC)nc(NC(=O)NS(=O)(=O)c2ncccc2C(=O)N(C)c2ccc(Cl)cc2)n1
Standard InChI: InChI=1S/C20H19ClN6O6S/c1-27(13-8-6-12(21)7-9-13)18(28)14-5-4-10-22-17(14)34(30,31)26-20(29)25-19-23-15(32-2)11-16(24-19)33-3/h4-11H,1-3H3,(H2,23,24,25,26,29)
Standard InChI Key: OKYZHXBYSVBORU-UHFFFAOYSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| 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: 506.93 | Molecular Weight (Monoisotopic): 506.0775 | AlogP: 2.33 | #Rotatable Bonds: 7 |
| Polar Surface Area: 152.71 | Molecular Species: ACID | HBA: 9 | HBD: 2 |
| #RO5 Violations: 1 | HBA (Lipinski): 12 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 4.98 | CX Basic pKa: 2.68 | CX LogP: 3.04 | CX LogD: 2.11 |
| Aromatic Rings: 3 | Heavy Atoms: 34 | QED Weighted: 0.49 | Np Likeness Score: -1.65 |
| 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(1):
