| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2147029
Max Phase: Preclinical
Molecular Formula: C18H19FN4O
Molecular Weight: 326.38
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(C)(C)CC(=O)Nc1nn2cccnc2c1-c1ccc(F)cc1
Standard InChI: InChI=1S/C18H19FN4O/c1-18(2,3)11-14(24)21-16-15(12-5-7-13(19)8-6-12)17-20-9-4-10-23(17)22-16/h4-10H,11H2,1-3H3,(H,21,22,24)
Standard InChI Key: PPOGGVLGMKLLBA-UHFFFAOYSA-N
Associated Targets(Human)
Voltage-gated potassium channel, KQT; KCNQ2(Kv7.2)/KCNQ3(Kv7.3) 372 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: 326.38 | Molecular Weight (Monoisotopic): 326.1543 | AlogP: 3.91 | #Rotatable Bonds: 3 |
| Polar Surface Area: 59.29 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 11.02 | CX Basic pKa: 0.12 | CX LogP: 4.01 | CX LogD: 4.01 |
| Aromatic Rings: 3 | Heavy Atoms: 24 | QED Weighted: 0.79 | Np Likeness Score: -1.74 |
References
| 1. Abdel-Magid AF.. (2012) Potassium channel modulators as possible treatment for pain: patent highlight., 3 (8): [PMID:24900517] [10.1021/ml300154z] |
| 2. Osuma AT, Xu X, Wang Z, Van Camp JA, Freiberg GM.. (2019) Design and evaluation of pyrazolopyrimidines as KCNQ channel modulators., 29 (19): [PMID:31416667] [10.1016/j.bmcl.2019.08.007] |
Source
Source(1):