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
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SynPHARM 80436 (in complex with Janus kinase 2)
80437 (in complex with Janus kinase 3)
80438 (in complex with tyrosine kinase 2)

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Tocris
Pyridone 6
Cat. No. 6577