| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2070994
Max Phase: Preclinical
Molecular Formula: C22H25N3O4S2
Molecular Weight: 459.59
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1ccc(-c2csc(NC(=O)[C@H](NS(=O)(=O)c3ccc(C)cc3)C(C)C)n2)cc1
Standard InChI: InChI=1S/C22H25N3O4S2/c1-14(2)20(25-31(27,28)18-11-5-15(3)6-12-18)21(26)24-22-23-19(13-30-22)16-7-9-17(29-4)10-8-16/h5-14,20,25H,1-4H3,(H,23,24,26)/t20-/m1/s1
Standard InChI Key: NWDOZEFSUBNCRA-HXUWFJFHSA-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: 459.59 | Molecular Weight (Monoisotopic): 459.1286 | AlogP: 4.07 | #Rotatable Bonds: 8 |
| Polar Surface Area: 97.39 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 7.75 | CX Basic pKa: | CX LogP: 4.90 | CX LogD: 4.75 |
| Aromatic Rings: 3 | Heavy Atoms: 31 | QED Weighted: 0.53 | Np Likeness Score: -1.78 |
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):