| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA12475
Max Phase: Preclinical
Molecular Formula: C20H24ClN3O6S2
Molecular Weight: 502.01
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CN/C(S)=N/S(=O)(=O)c1cc(CCNC(=O)c2cc(Cl)ccc2OC)cc(OC)c1OC
Standard InChI: InChI=1S/C20H24ClN3O6S2/c1-22-20(31)24-32(26,27)17-10-12(9-16(29-3)18(17)30-4)7-8-23-19(25)14-11-13(21)5-6-15(14)28-2/h5-6,9-11H,7-8H2,1-4H3,(H,23,25)(H2,22,24,31)
Standard InChI Key: LAZPSKFAVHYPBG-UHFFFAOYSA-N
Associated Targets(Human)
KCNJ11 Tclin Sulfonylurea receptor 1, Kir6.2 (325 Activities)
KCNJ11 Tclin Sulfonylurea receptors; K-ATP channels (596 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
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: 502.01 | Molecular Weight (Monoisotopic): 501.0795 | AlogP: 2.53 | #Rotatable Bonds: 9 |
| Polar Surface Area: 115.32 | Molecular Species: ACID | HBA: 6 | HBD: 3 |
| #RO5 Violations: 1 | HBA (Lipinski): 9 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 6.36 | CX Basic pKa: 1.35 | CX LogP: 2.67 | CX LogD: 1.84 |
| Aromatic Rings: 2 | Heavy Atoms: 32 | QED Weighted: 0.27 | Np Likeness Score: -0.99 |
References
| 1. Englert HC, Gerlach U, Goegelein H, Hartung J, Heitsch H, Mania D, Scheidler S.. (2001) Cardioselective K(ATP) channel blockers derived from a new series of m-anisamidoethylbenzenesulfonylthioureas., 44 (7): [PMID:11297455] [10.1021/jm000985v] |
Source
Source(1):