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ID: ALA5201126
Max Phase: Preclinical
Molecular Formula: C22H20N2O2
Molecular Weight: 344.41
Associated Items:
Representations
Canonical SMILES: CCc1ccccc1NC(=O)c1cccc(NC(=O)c2ccccc2)c1
Standard InChI: InChI=1S/C22H20N2O2/c1-2-16-9-6-7-14-20(16)24-22(26)18-12-8-13-19(15-18)23-21(25)17-10-4-3-5-11-17/h3-15H,2H2,1H3,(H,23,25)(H,24,26)
Standard InChI Key: MRIKKSSTVCDDDZ-UHFFFAOYSA-N
Associated Targets(Human)
Potassium channel subfamily K member 3 756 Activities
Potassium channel subfamily K member 9 192 Activities
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Potassium channel subfamily K member 17 2 Activities
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Potassium channel subfamily K member 4 18 Activities
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Potassium channel subfamily K member 2 490 Activities
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Potassium channel subfamily K member 10 76 Activities
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Voltage-gated potassium channel subunit Kv1.5 1353 Activities
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Potassium voltage-gated channel subfamily B member 1 8 Activities
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Voltage-gated potassium channel subunit Kv4.3 100 Activities
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Inward rectifier potassium channel 2 37 Activities
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HERG 29587 Activities
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Calcium-activated potassium channel subunit alpha-1 435 Activities
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MCF7 126967 Activities
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Associated Targets(non-human)
Potassium channel subfamily K member 13 1 Activities
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Potassium channel subfamily K member 18 1 Activities
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Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: | 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: 344.41 | Molecular Weight (Monoisotopic): 344.1525 | AlogP: 4.75 | #Rotatable Bonds: 5 |
| Polar Surface Area: 58.20 | Molecular Species: NEUTRAL | HBA: 2 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 5.12 | CX LogD: 5.12 |
| Aromatic Rings: 3 | Heavy Atoms: 26 | QED Weighted: 0.70 | Np Likeness Score: -1.36 |
References
| 1. Arévalo B, Bedoya M, Kiper AK, Vergara F, Ramírez D, Mazola Y, Bustos D, Zúñiga R, Cikutovic R, Cayo A, Rinné S, Ramirez-Apan MT, Sepúlveda FV, Cerda O, López-Collazo E, Decher N, Zúñiga L, Gutierrez M, González W.. (2022) Selective TASK-1 Inhibitor with a Defined Structure-Activity Relationship Reduces Cancer Cell Proliferation and Viability., 65 (22.0): [PMID:36378530] [10.1021/acs.jmedchem.1c00378] |
Source
Source(1):