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ID: ALA42205
Max Phase: Preclinical
Molecular Formula: C20H15F2NO
Molecular Weight: 323.34
Molecule Type: Small molecule
Associated Items:
Representations
Synonyms (1): ICA-15451
Synonyms from Alternative Forms(1):
Canonical SMILES: NC(=O)C(c1ccccc1)(c1ccc(F)cc1)c1ccccc1F
Standard InChI: InChI=1S/C20H15F2NO/c21-16-12-10-15(11-13-16)20(19(23)24,14-6-2-1-3-7-14)17-8-4-5-9-18(17)22/h1-13H,(H2,23,24)
Standard InChI Key: UFALWTGZIJAUPP-UHFFFAOYSA-N
Associated Targets(Human)
Voltage-gated potassium channel, IKs; KCNQ1(Kv7.1)/KCNE1(MinK) 185 Activities
Cytochrome P450 3A4 53859 Activities
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Intermediate conductance calcium-activated potassium channel protein 4 87 Activities
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Associated Targets(non-human)
Liver 4264 Activities
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Rattus norvegicus 775804 Activities
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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: 323.34 | Molecular Weight (Monoisotopic): 323.1122 | AlogP: 3.78 | #Rotatable Bonds: 4 |
| Polar Surface Area: 43.09 | Molecular Species: NEUTRAL | HBA: 1 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 2 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 4.46 | CX LogD: 4.46 |
| Aromatic Rings: 3 | Heavy Atoms: 24 | QED Weighted: 0.73 | Np Likeness Score: -0.95 |
References
| 1. Coghlan MJ, Carroll WA, Gopalakrishnan M.. (2001) Recent developments in the biology and medicinal chemistry of potassium channel modulators: update from a decade of progress., 44 (11): [PMID:11356099] [10.1021/jm000484+] |
| 2. McNaughton-Smith GA, Burns JF, Stocker JW, Rigdon GC, Creech C, Arrington S, Shelton T, de Franceschi L.. (2008) Novel inhibitors of the Gardos channel for the treatment of sickle cell disease., 51 (4): [PMID:18232633] [10.1021/jm070663s] |
Source
Source(1):