| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA443619
Max Phase: Preclinical
Molecular Formula: C21H27ClN4O3
Molecular Weight: 418.93
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C1CN(/N=C2\CCOc3ccc(Cl)cc32)C(=O)N1CCCCN1CCCCC1
Standard InChI: InChI=1S/C21H27ClN4O3/c22-16-6-7-19-17(14-16)18(8-13-29-19)23-26-15-20(27)25(21(26)28)12-5-4-11-24-9-2-1-3-10-24/h6-7,14H,1-5,8-13,15H2/b23-18+
Standard InChI Key: ACEQFFQZRWIKGD-PTGBLXJZSA-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 |
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Properties
| Molecular Weight: 418.93 | Molecular Weight (Monoisotopic): 418.1772 | AlogP: 3.36 | #Rotatable Bonds: 6 |
| Polar Surface Area: 65.45 | Molecular Species: BASE | HBA: 5 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 11.95 | CX Basic pKa: 9.57 | CX LogP: 2.59 | CX LogD: 0.43 |
| Aromatic Rings: 1 | Heavy Atoms: 29 | QED Weighted: 0.52 | Np Likeness Score: -1.04 |
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):