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ID: ALA3818800
Max Phase: Preclinical
Molecular Formula: C15H11Cl2NO2
Molecular Weight: 308.16
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(O)CCn1c2ccc(Cl)cc2c2cc(Cl)ccc21
Standard InChI: InChI=1S/C15H11Cl2NO2/c16-9-1-3-13-11(7-9)12-8-10(17)2-4-14(12)18(13)6-5-15(19)20/h1-4,7-8H,5-6H2,(H,19,20)
Standard InChI Key: KDYNAXRKXFKHLN-UHFFFAOYSA-N
Associated Targets(Human)
Potassium channel subfamily K member 2 490 Activities
Potassium channel subfamily K member 10 76 Activities
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Voltage-gated potassium channel subunit Kv7.2 337 Activities
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Potassium channel subfamily K member 3 756 Activities
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Associated Targets(non-human)
Mus musculus 284745 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: 308.16 | Molecular Weight (Monoisotopic): 307.0167 | AlogP: 4.58 | #Rotatable Bonds: 3 |
| Polar Surface Area: 42.23 | Molecular Species: ACID | HBA: 2 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 4.28 | CX Basic pKa: | CX LogP: 4.24 | CX LogD: 1.26 |
| Aromatic Rings: 3 | Heavy Atoms: 20 | QED Weighted: 0.77 | Np Likeness Score: -0.77 |
References
| 1. Vivier D, Bennis K, Lesage F, Ducki S.. (2016) Perspectives on the Two-Pore Domain Potassium Channel TREK-1 (TWIK-Related K(+) Channel 1). A Novel Therapeutic Target?, 59 (11): [PMID:26588045] [10.1021/acs.jmedchem.5b00671] |
| 2. Vivier D, Soussia IB, Rodrigues N, Lolignier S, Devilliers M, Chatelain FC, Prival L, Chapuy E, Bourdier G, Bennis K, Lesage F, Eschalier A, Busserolles J, Ducki S.. (2017) Development of the First Two-Pore Domain Potassium Channel TWIK-Related K+ Channel 1-Selective Agonist Possessing in Vivo Antinociceptive Activity., 60 (3): [PMID:28051863] [10.1021/acs.jmedchem.6b01285] |
| 3. (2018) Modulation of K2P channels, |
| 4. (2016) Modulation of k2p channels, |
Source
Source(2):