| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA2047523
Max Phase: Preclinical
Molecular Formula: C12H7ClF3N3O
Molecular Weight: 301.65
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(Nc1cnc(Cl)nc1)c1cccc(C(F)(F)F)c1
Standard InChI: InChI=1S/C12H7ClF3N3O/c13-11-17-5-9(6-18-11)19-10(20)7-2-1-3-8(4-7)12(14,15)16/h1-6H,(H,19,20)
Standard InChI Key: VDYCLHFQPCILDP-UHFFFAOYSA-N
Associated Targets(Human)
Voltage-gated potassium channel, KQT; KCNQ2(Kv7.2)/KCNQ3(Kv7.3) 372 Activities
Voltage-gated potassium channel, IKs; KCNQ1(Kv7.1)/KCNE1(MinK) 185 Activities
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Voltage-gated potassium channel KCNQ3/KCNQ5 37 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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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 |
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Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Properties
| Molecular Weight: 301.65 | Molecular Weight (Monoisotopic): 301.0230 | AlogP: 3.40 | #Rotatable Bonds: 2 |
| Polar Surface Area: 54.88 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 2.93 | CX LogD: 2.93 |
| Aromatic Rings: 2 | Heavy Atoms: 20 | QED Weighted: 0.86 | Np Likeness Score: -1.90 |
References
| 1. Amato G, Roeloffs R, Rigdon GC, Antonio B, Mersch T, McNaughton-Smith G, Wickenden AD, Fritch P, Suto MJ.. (2011) N-Pyridyl and Pyrimidine Benzamides as KCNQ2/Q3 Potassium Channel Openers for the Treatment of Epilepsy., 2 (6): [PMID:24900334] [10.1021/ml200053x] |
Source
Source(1):