| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA475723
Max Phase: Preclinical
Molecular Formula: C22H30N4O4
Molecular Weight: 414.51
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1ccc2c(c1)/C(=N/N1CC(=O)N(CCCCN3CCCCC3)C1=O)CCO2
Standard InChI: InChI=1S/C22H30N4O4/c1-29-17-7-8-20-18(15-17)19(9-14-30-20)23-26-16-21(27)25(22(26)28)13-6-5-12-24-10-3-2-4-11-24/h7-8,15H,2-6,9-14,16H2,1H3/b23-19+
Standard InChI Key: BLMAEUFVWGPBQK-FCDQGJHFSA-N
Associated Targets(non-human)
Potassium voltage-gated channel subfamily H member 2 24 Activities
Voltage-gated potassium channel subunit Kv7.1 54 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 |
|---|
Properties
| Molecular Weight: 414.51 | Molecular Weight (Monoisotopic): 414.2267 | AlogP: 2.71 | #Rotatable Bonds: 7 |
| Polar Surface Area: 74.68 | Molecular Species: BASE | 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: 9.57 | CX LogP: 1.83 | CX LogD: -0.33 |
| Aromatic Rings: 1 | Heavy Atoms: 30 | QED Weighted: 0.51 | Np Likeness Score: -0.80 |
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):