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ID: ALA3188099
Max Phase: Preclinical
Molecular Formula: C20H22N2O3
Molecular Weight: 338.41
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1ccccc1NC(=O)c1cccc(NC(=O)C2CCCC2)c1
Standard InChI: InChI=1S/C20H22N2O3/c1-25-18-12-5-4-11-17(18)22-20(24)15-9-6-10-16(13-15)21-19(23)14-7-2-3-8-14/h4-6,9-14H,2-3,7-8H2,1H3,(H,21,23)(H,22,24)
Standard InChI Key: XEIBWMNIHZTHAS-UHFFFAOYSA-N
Associated Targets(Human)
Potassium channel subfamily K member 9 192 Activities
HERG 29587 Activities
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Potassium channel subfamily K member 3 756 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: 338.41 | Molecular Weight (Monoisotopic): 338.1630 | AlogP: 4.08 | #Rotatable Bonds: 5 |
| Polar Surface Area: 67.43 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 13.66 | CX Basic pKa: | CX LogP: 3.81 | CX LogD: 3.81 |
| Aromatic Rings: 2 | Heavy Atoms: 25 | QED Weighted: 0.86 | Np Likeness Score: -1.66 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):