| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2070982
Max Phase: Preclinical
Molecular Formula: C23H23N3O3S
Molecular Weight: 421.52
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1ccc(-c2csc(NC(=O)[C@H]3CCCCN3C(=O)c3ccccc3)n2)cc1
Standard InChI: InChI=1S/C23H23N3O3S/c1-29-18-12-10-16(11-13-18)19-15-30-23(24-19)25-21(27)20-9-5-6-14-26(20)22(28)17-7-3-2-4-8-17/h2-4,7-8,10-13,15,20H,5-6,9,14H2,1H3,(H,24,25,27)/t20-/m1/s1
Standard InChI Key: CBTUUEQSTWLERG-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: 421.52 | Molecular Weight (Monoisotopic): 421.1460 | AlogP: 4.45 | #Rotatable Bonds: 5 |
| Polar Surface Area: 71.53 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 7.76 | CX Basic pKa: | CX LogP: 4.46 | CX LogD: 4.32 |
| Aromatic Rings: 3 | Heavy Atoms: 30 | QED Weighted: 0.66 | 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):