| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA488372
Max Phase: Preclinical
Molecular Formula: C21H29N5O4
Molecular Weight: 415.49
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1ccc2c(c1)/C(=N/N1CC(=O)N(CCCN3CCN(C)CC3)C1=O)CCO2
Standard InChI: InChI=1S/C21H29N5O4/c1-23-9-11-24(12-10-23)7-3-8-25-20(27)15-26(21(25)28)22-18-6-13-30-19-5-4-16(29-2)14-17(18)19/h4-5,14H,3,6-13,15H2,1-2H3/b22-18+
Standard InChI Key: VVFOXBMFGUEEGE-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
| 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: 415.49 | Molecular Weight (Monoisotopic): 415.2220 | AlogP: 1.08 | #Rotatable Bonds: 6 |
| Polar Surface Area: 77.92 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 9 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 11.95 | CX Basic pKa: 7.98 | CX LogP: 0.31 | CX LogD: -0.37 |
| Aromatic Rings: 1 | Heavy Atoms: 30 | QED Weighted: 0.65 | Np Likeness Score: -0.89 |
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):