ID: ALA2111112
Chembl Id: CHEMBL2111112
Cas Number: 794466-70-9
PubChem CID: 9930049
Product Number: V126985
Max Phase: Approved
First Approval: 2010
Molecular Formula: C20H31NO4
Molecular Weight: 349.47
Molecule Type: Small molecule
Associated Items:
Synonyms: Show More⌵
Synonyms from Alternative Forms(6): Vernakalant hydrochloride | Brinavess | Kynapid | Vernakalant hcl | RSD-1235 | RSD1235
Canonical SMILES: COc1ccc(CCO[C@@H]2CCCC[C@H]2N2CC[C@@H](O)C2)cc1OC
Standard InChI: InChI=1S/C20H31NO4/c1-23-19-8-7-15(13-20(19)24-2)10-12-25-18-6-4-3-5-17(18)21-11-9-16(22)14-21/h7-8,13,16-18,22H,3-6,9-12,14H2,1-2H3/t16-,17-,18-/m1/s1
Standard InChI Key: VBHQKCBVWWUUKN-KZNAEPCWSA-N
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| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Small molecule | Topical: No | First In Class: No | Black Box: No |
| Chirality: Yes | Availability: No | Prodrug: No |
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| Molecular Weight: 349.47 | Molecular Weight (Monoisotopic): 349.2253 | AlogP: 2.64 | #Rotatable Bonds: 7 |
| Polar Surface Area: 51.16 | Molecular Species: BASE | HBA: 5 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 9.65 | CX LogP: 2.51 | CX LogD: 0.28 |
| Aromatic Rings: 1 | Heavy Atoms: 25 | QED Weighted: 0.82 | Np Likeness Score: 0.58 |
| 1. Mark Wenlock and Nicholas Tomkinson. Experimental in vitro DMPK and physicochemical data on a set of publicly disclosed compounds, [10.6019/CHEMBL3301361] |
| 2. WHO Anatomical Therapeutic Chemical Classification, |
| 3. Unpublished dataset, |
| 4. Katie Heiser, Peter F. McLean, Chadwick T. Davis, Ben Fogelson, Hannah B. Gordon, Pamela Jacobson, Brett Hurst, Ben Miller, Ronald W. Alfa, Berton A. Earnshaw, Mason L. Victors, Yolanda T. Chong, Imran S. Haque, Adeline S. Low, Christopher C. Gibson. (2020) Identification of potential treatments for COVID-19 through artificial intelligence-enabled phenomic analysis of human cells infected with SARS-CoV-2, [10.1101/2020.04.21.054387] |
| 5. Bernhard Ellinger, Justus Dick, Vanessa Lage-Rupprecht, Bruce Schultz, Andrea Zaliani, Marcin Namysl, Stephan Gebel, Ole Pless, Jeanette Reinshagen, Christian Ebeling, Alexander Esser, Marc Jacobs, Carsten Claussen, and Martin Hofmann-Apitius. (2021) HDAC6 screening dataset using tau-based substrate in an enzymatic assay yields selective inhibitors and activators, [10.6019/CHEMBL4808148] |
| 6. Sutherland JJ, Yonchev D, Fekete A, Urban L.. (2023) A preclinical secondary pharmacology resource illuminates target-adverse drug reaction associations of marketed drugs., 14 (1): [PMID:37468498] [10.1038/s41467-023-40064-9] |
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