ID: ALA2251588
Max Phase: Preclinical
Molecular Formula: C12H13ClN6O7S
Molecular Weight: 420.79
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: COc1cc(OC)nc(NC(=O)NS(=O)(=O)c2c(C(=O)O)c(Cl)nn2C)n1
Standard InChI: InChI=1S/C12H13ClN6O7S/c1-19-9(7(10(20)21)8(13)17-19)27(23,24)18-12(22)16-11-14-5(25-2)4-6(15-11)26-3/h4H,1-3H3,(H,20,21)(H2,14,15,16,18,22)
Standard InChI Key: LXKOADMMGWXPJQ-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: 420.79 | Molecular Weight (Monoisotopic): 420.0255 | AlogP: 0.09 | #Rotatable Bonds: 6 |
| Polar Surface Area: 174.63 | Molecular Species: ACID | HBA: 10 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 13 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 3.20 | CX Basic pKa: 2.53 | CX LogP: 0.65 | CX LogD: -3.29 |
| Aromatic Rings: 2 | Heavy Atoms: 27 | QED Weighted: 0.58 | Np Likeness Score: -1.07 |
| 1. Sikkema SR, Soltani N, Sikkema PH, Robinson DE.. (2008) Response of sweet maize (Zea mays L.) hybrids to halosulfuron, 27 (3): [10.1016/j.cropro.2007.09.015] |
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