| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2071010
Max Phase: Preclinical
Molecular Formula: C21H21ClN4O4S2
Molecular Weight: 493.01
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1ccc(-c2nnc(NC(=O)[C@H]3CCCCN3S(=O)(=O)c3ccc(Cl)cc3)s2)cc1
Standard InChI: InChI=1S/C21H21ClN4O4S2/c1-30-16-9-5-14(6-10-16)20-24-25-21(31-20)23-19(27)18-4-2-3-13-26(18)32(28,29)17-11-7-15(22)8-12-17/h5-12,18H,2-4,13H2,1H3,(H,23,25,27)/t18-/m1/s1
Standard InChI Key: FIAYZHOGRGVADF-GOSISDBHSA-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: 493.01 | Molecular Weight (Monoisotopic): 492.0693 | AlogP: 4.05 | #Rotatable Bonds: 6 |
| Polar Surface Area: 101.49 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 6.79 | CX Basic pKa: | CX LogP: 3.93 | CX LogD: 3.30 |
| Aromatic Rings: 3 | Heavy Atoms: 32 | QED Weighted: 0.56 | Np Likeness Score: -2.17 |
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):