| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2070996
Max Phase: Preclinical
Molecular Formula: C25H29N3O3S2
Molecular Weight: 483.66
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1ccc(S(=O)(=O)N2CCCC[C@@H]2C(=O)Nc2nc(-c3ccc(C(C)C)cc3)cs2)cc1
Standard InChI: InChI=1S/C25H29N3O3S2/c1-17(2)19-9-11-20(12-10-19)22-16-32-25(26-22)27-24(29)23-6-4-5-15-28(23)33(30,31)21-13-7-18(3)8-14-21/h7-14,16-17,23H,4-6,15H2,1-3H3,(H,26,27,29)/t23-/m1/s1
Standard InChI Key: ADSSVNAXCSTXMN-HSZRJFAPSA-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: 483.66 | Molecular Weight (Monoisotopic): 483.1650 | AlogP: 5.42 | #Rotatable Bonds: 6 |
| Polar Surface Area: 79.37 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 7.75 | CX Basic pKa: | CX LogP: 6.14 | CX LogD: 5.98 |
| Aromatic Rings: 3 | Heavy Atoms: 33 | QED Weighted: 0.51 | Np Likeness Score: -2.04 |
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):