| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA484801
Max Phase: Preclinical
Molecular Formula: C20H26ClN5O3
Molecular Weight: 419.91
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CN1CCN(CCCN2C(=O)CN(/N=C3\CCOc4ccc(Cl)cc43)C2=O)CC1
Standard InChI: InChI=1S/C20H26ClN5O3/c1-23-8-10-24(11-9-23)6-2-7-25-19(27)14-26(20(25)28)22-17-5-12-29-18-4-3-15(21)13-16(17)18/h3-4,13H,2,5-12,14H2,1H3/b22-17+
Standard InChI Key: ACWJDWBHADJNTQ-OQKWZONESA-N
Associated Targets(non-human)
Voltage-gated potassium channel subunit Kv7.1 54 Activities
Potassium voltage-gated channel subfamily H member 2 24 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: 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: 419.91 | Molecular Weight (Monoisotopic): 419.1724 | AlogP: 1.73 | #Rotatable Bonds: 5 |
| Polar Surface Area: 68.69 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 11.95 | CX Basic pKa: 7.98 | CX LogP: 1.07 | CX LogD: 0.39 |
| Aromatic Rings: 1 | Heavy Atoms: 29 | QED Weighted: 0.68 | Np Likeness Score: -1.13 |
References
| 1. Du L, Li M, Yang Q, Tang Y, You Q, Xia L.. (2009) Molecular hybridization, synthesis, and biological evaluation of novel chroman I(Kr) and I(Ks) dual blockers., 19 (5): [PMID:19185489] [10.1016/j.bmcl.2009.01.022] |
Source
Source(1):