cromakalim   Click here for help

GtoPdb Ligand ID: 2413

Synonyms: cromakalin
Compound class: Synthetic organic
Comment: The INN-assigned compound cromakalim is a mixture of enantiomers (Click here to view the related PubChem records). The structure shown here does not specify stereochemistry and represents the mixture.
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 4
Hydrogen bond donors 1
Rotatable bonds 1
Topological polar surface area 73.56
Molecular weight 286.13
XLogP 1.28
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES N#Cc1ccc2c(c1)C(N1CCCC1=O)C(C(O2)(C)C)O
Isomeric SMILES N#Cc1ccc2c(c1)C(N1CCCC1=O)C(C(O2)(C)C)O
InChI InChI=1S/C16H18N2O3/c1-16(2)15(20)14(18-7-3-4-13(18)19)11-8-10(9-17)5-6-12(11)21-16/h5-6,8,14-15,20H,3-4,7H2,1-2H3
InChI Key TVZCRIROJQEVOT-UHFFFAOYSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
3-hydroxy-2,2-dimethyl-4-(2-oxopyrrolidin-1-yl)chroman-6-carbonitrile
International Nonproprietary Names Click here for help
INN number INN
6221 cromakalim
Synonyms Click here for help
cromakalin
Database Links Click here for help
CAS Registry No. 94470-67-4 (source: Scifinder)
ChEMBL Ligand CHEMBL49035
GtoPdb PubChem SID 135650138
PubChem CID 443423
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Wikipedia Cromakalim