| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2070968
Max Phase: Preclinical
Molecular Formula: C22H22ClN3O4S2
Molecular Weight: 492.02
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1ccc(-c2csc(NC(=O)[C@H]3CCCCN3S(=O)(=O)c3ccccc3Cl)n2)cc1
Standard InChI: InChI=1S/C22H22ClN3O4S2/c1-30-16-11-9-15(10-12-16)18-14-31-22(24-18)25-21(27)19-7-4-5-13-26(19)32(28,29)20-8-3-2-6-17(20)23/h2-3,6,8-12,14,19H,4-5,7,13H2,1H3,(H,24,25,27)/t19-/m1/s1
Standard InChI Key: BRKBEIHVTHJZIV-LJQANCHMSA-N
Associated Targets(Human)
Voltage-gated potassium channel subunit Kv7.1 147 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: 492.02 | Molecular Weight (Monoisotopic): 491.0740 | AlogP: 4.65 | #Rotatable Bonds: 6 |
| Polar Surface Area: 88.60 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 7.75 | CX Basic pKa: | CX LogP: 4.82 | CX LogD: 4.67 |
| Aromatic Rings: 3 | Heavy Atoms: 32 | QED Weighted: 0.54 | Np Likeness Score: -2.16 |
References
| 1. Mattmann ME, Yu H, Lin Z, Xu K, Huang X, Long S, Wu M, McManus OB, Engers DW, Le UM, Li M, Lindsley CW, Hopkins CR.. (2012) Identification of (R)-N-(4-(4-methoxyphenyl)thiazol-2-yl)-1-tosylpiperidine-2-carboxamide, ML277, as a novel, potent and selective K(v)7.1 (KCNQ1) potassium channel activator., 22 (18): [PMID:22910039] [10.1016/j.bmcl.2012.07.060] |
Source
Source(1):