JAK inhibitor I   Click here for help

GtoPdb Ligand ID: 5992

Synonyms: CMP-6
PDB Ligand
Compound class: Synthetic organic
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 2
Hydrogen bond donors 2
Rotatable bonds 1
Topological polar surface area 61.54
Molecular weight 309.13
XLogP 3.79
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES Fc1ccc2c(c1)c1c(=O)[nH]ccc1c1c2[nH]c(n1)C(C)(C)C
Isomeric SMILES Fc1ccc2c(c1)c1c(=O)[nH]ccc1c1c2[nH]c(n1)C(C)(C)C
InChI InChI=1S/C18H16FN3O/c1-18(2,3)17-21-14-10-5-4-9(19)8-12(10)13-11(15(14)22-17)6-7-20-16(13)23/h4-8H,1-3H3,(H,20,23)(H,21,22)
InChI Key VNDWQCSOSCCWIP-UHFFFAOYSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
4-tert-butyl-15-fluoro-3,5,10-triazatetracyclo[11.4.0.0^{2,6}.0^{7,12}]heptadeca-1(17),2(6),4,7(12),8,13,15-heptaen-11-one
Synonyms Click here for help
CMP-6
Database Links Click here for help
CAS Registry No. 457081-03-7
ChEMBL Ligand CHEMBL21156
DrugBank Ligand DB04716
GtoPdb PubChem SID 178102614
PubChem CID 5494425
RCSB PDB Ligand IZA
Search Google for chemical match using the InChIKey VNDWQCSOSCCWIP-UHFFFAOYSA-N
Search Google for chemicals with the same backbone VNDWQCSOSCCWIP
SynPHARM 80436 (in complex with Janus kinase 2)
80437 (in complex with Janus kinase 3)
80438 (in complex with tyrosine kinase 2)
UniChem Compound Search for chemical match using the InChIKey VNDWQCSOSCCWIP-UHFFFAOYSA-N
UniChem Connectivity Search for chemical match using the InChIKey VNDWQCSOSCCWIP-UHFFFAOYSA-N

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Tocris
Pyridone 6 (links to external site)
Cat. No. 6577