| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA518885
Max Phase: Preclinical
Molecular Formula: C21H28N4O4
Molecular Weight: 400.48
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C1CN(/N=C2\CCOc3ccc(O)cc32)C(=O)N1CCCCN1CCCCC1
Standard InChI: InChI=1S/C21H28N4O4/c26-16-6-7-19-17(14-16)18(8-13-29-19)22-25-15-20(27)24(21(25)28)12-5-4-11-23-9-2-1-3-10-23/h6-7,14,26H,1-5,8-13,15H2/b22-18+
Standard InChI Key: CNWQVOHHHNIERX-RELWKKBWSA-N
Associated Targets(non-human)
Voltage-gated potassium channel subunit Kv7.1 54 Activities
Potassium voltage-gated channel subfamily H member 2 24 Activities
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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: 400.48 | Molecular Weight (Monoisotopic): 400.2111 | AlogP: 2.41 | #Rotatable Bonds: 6 |
| Polar Surface Area: 85.68 | Molecular Species: BASE | HBA: 6 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 9.90 | CX Basic pKa: 9.29 | CX LogP: 1.03 | CX LogD: -0.46 |
| Aromatic Rings: 1 | Heavy Atoms: 29 | QED Weighted: 0.59 | Np Likeness Score: -0.55 |
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):