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ID: ALA258937
Max Phase: Preclinical
Molecular Formula: C16H15ClF3NO3
Molecular Weight: 361.75
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC1(C)CC(=O)C(C(=O)Nc2ccc(Cl)cc2C(F)(F)F)C(=O)C1
Standard InChI: InChI=1S/C16H15ClF3NO3/c1-15(2)6-11(22)13(12(23)7-15)14(24)21-10-4-3-8(17)5-9(10)16(18,19)20/h3-5,13H,6-7H2,1-2H3,(H,21,24)
Standard InChI Key: XBQJRNMSSOESDV-UHFFFAOYSA-N
Associated Targets(Human)
Voltage-gated potassium channel subfamily A member 1/beta-1 22 Activities
Voltage-gated potassium channel subunit Kv1.1 248 Activities
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Voltage-gated potassium channel subunit Kv1.4 24 Activities
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Potassium voltage-gated channel subfamily D member 2 12 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: 361.75 | Molecular Weight (Monoisotopic): 361.0693 | AlogP: 3.87 | #Rotatable Bonds: 2 |
| Polar Surface Area: 63.24 | Molecular Species: ACID | HBA: 3 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 6.08 | CX Basic pKa: | CX LogP: 4.06 | CX LogD: 2.79 |
| Aromatic Rings: 1 | Heavy Atoms: 24 | QED Weighted: 0.81 | Np Likeness Score: -1.19 |
References
| 1. Lu Q, Peevey J, Jow F, Monaghan MM, Mendoza G, Zhang H, Wu J, Kim CY, Bicksler J, Greenblatt L, Lin SS, Childers W, Bowlby MR.. (2008) Disruption of Kv1.1 N-type inactivation by novel small molecule inhibitors (disinactivators)., 16 (6): [PMID:18226531] [10.1016/j.bmc.2007.12.031] |
Source
Source(1):