GDC-0214   Click here for help

GtoPdb Ligand ID: 12318

Synonyms: GDC0214 | iJak-381 [2] | RG-6151 | RG6151
Immunopharmacology Ligand
Compound class: Synthetic organic
Comment: GDC-0214 is a Janus kinase inhibitor that was designed for administration by oral inhalation (using a dry powder inhalation device), as a potential anti-asthma drug that would achieve JAK1 inhibition in the lungs and minimise systemic drug-exposure [1].
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 9
Hydrogen bond donors 1
Rotatable bonds 12
Topological polar surface area 133.68
Molecular weight 611.2
XLogP 2.8
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES N#CCCN(C1CCN(CC1)C(=O)Cn1cc(c(n1)c1cc(Cl)ccc1OC(F)F)NC(=O)c1cnn2c1nccc2)C
Isomeric SMILES CN(CCC#N)C1CCN(CC1)C(=O)Cn1cc(c(n1)c1c(ccc(c1)Cl)OC(F)F)NC(=O)c1c2ncccn2nc1
InChI InChI=1S/C28H28ClF2N9O3/c1-37(10-2-8-32)19-6-12-38(13-7-19)24(41)17-39-16-22(35-27(42)21-15-34-40-11-3-9-33-26(21)40)25(36-39)20-14-18(29)4-5-23(20)43-28(30)31/h3-5,9,11,14-16,19,28H,2,6-7,10,12-13,17H2,1H3,(H,35,42)
InChI Key ITNFPSJJBYFVEA-UHFFFAOYSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
N-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[2-[4-[2-cyanoethyl(methyl)amino]piperidin-1-yl]-2-oxoethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
Synonyms Click here for help
GDC0214 | iJak-381 [2] | RG-6151 | RG6151
Database Links Click here for help
BindingDB Ligand 232517
CAS Registry No. 1831144-46-7 (source: PubChem)
ChEMBL Ligand CHEMBL3964801
GtoPdb PubChem SID 479821109
PubChem CID 118522534
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