| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4587962
Max Phase: Preclinical
Molecular Formula: C17H15F5N4O2
Molecular Weight: 402.32
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: Nc1c(NC(=O)OC2CC2)ccc(NCc2ncc(C(F)(F)F)cc2F)c1F
Standard InChI: InChI=1S/C17H15F5N4O2/c18-10-5-8(17(20,21)22)6-24-13(10)7-25-11-3-4-12(15(23)14(11)19)26-16(27)28-9-1-2-9/h3-6,9,25H,1-2,7,23H2,(H,26,27)
Standard InChI Key: PJPHQSYTPAIOSF-UHFFFAOYSA-N
Associated Targets(Human)
Voltage-gated potassium channel, KQT; KCNQ2(Kv7.2)/KCNQ3(Kv7.3) 372 Activities
Voltage-gated potassium channel KCNQ3/KCNQ5 37 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Voltage-gated potassium channel subunit Kv7.4 100 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
KCNQ4/KCNQ5 22 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Unknown | 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: 402.32 | Molecular Weight (Monoisotopic): 402.1115 | AlogP: 4.28 | #Rotatable Bonds: 5 |
| Polar Surface Area: 89.27 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 13.29 | CX Basic pKa: 2.59 | CX LogP: 2.69 | CX LogD: 2.69 |
| Aromatic Rings: 2 | Heavy Atoms: 28 | QED Weighted: 0.51 | Np Likeness Score: -1.18 |
References
| 1. Liu R, Tzounopoulos T, Wipf P.. (2019) Synthesis and Optimization of Kv7 (KCNQ) Potassium Channel Agonists: The Role of Fluorines in Potency and Selectivity., 10 (6): [PMID:31223450] [10.1021/acsmedchemlett.9b00097] |
Source
Source(1):