compound 31 [PMID: 31259550]

Ligand id: 10417

Name: compound 31 [PMID: 31259550]

Structure and Physico-chemical Properties

2D Structure
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Calculated Physico-chemical Properties
Hydrogen bond acceptors 6
Hydrogen bond donors 1
Rotatable bonds 5
Topological polar surface area 90.86
Molecular weight 510.17
XLogP 4.31
No. Lipinski's rules broken 0

Molecular properties generated using the CDK
Classification
Compound class Synthetic organic
IUPAC Name
1-[(1R)-1-(2,4-Dichlorophenyl)ethyl]-6-[(4S,5R)-4-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-5-methylcyclohexen-1-yl]pyrazolo[3,4-b]pyrazine-3-carbonitrile
Comments
Compound 31 is a selective antagonist of CCR4 [1].
Database Links
GtoPdb PubChem SID 385612177
PubChem CID 134324842
Search Google for chemical match using the InChIKey KQZLRWGGWXJPOS-NLFPWZOASA-N
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Search UniChem for chemical match using the InChIKey KQZLRWGGWXJPOS-NLFPWZOASA-N
Search UniChem for chemicals with the same backbone KQZLRWGGWXJPOS