HG-9-91-01   Click here for help

GtoPdb Ligand ID: 8049

Synonyms: HY-15776
Immunopharmacology Ligand
Compound class: Synthetic organic
Comment: HG-9-91-01 is an inhibitor of the calcium/calmodulin-dependent protein kinases (CAMKs), salt-inducible kinases 1, 2 and 3 (SIK1-3) [1].
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 8
Hydrogen bond donors 2
Rotatable bonds 10
Topological polar surface area 95.09
Molecular weight 567.3
XLogP 4.82
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES COc1cc(OC)ccc1N(C(=O)Nc1c(C)cccc1C)c1ncnc(c1)Nc1ccc(cc1)N1CCN(CC1)C
Isomeric SMILES COc1cc(OC)ccc1N(C(=O)Nc1c(C)cccc1C)c1ncnc(c1)Nc1ccc(cc1)N1CCN(CC1)C
InChI InChI=1S/C32H37N7O3/c1-22-7-6-8-23(2)31(22)36-32(40)39(27-14-13-26(41-4)19-28(27)42-5)30-20-29(33-21-34-30)35-24-9-11-25(12-10-24)38-17-15-37(3)16-18-38/h6-14,19-21H,15-18H2,1-5H3,(H,36,40)(H,33,34,35)
InChI Key UYUHRKLITDJEHB-UHFFFAOYSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
1-(2,4-dimethoxyphenyl)-3-(2,6-dimethylphenyl)-1-[6-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]urea
Synonyms Click here for help
HY-15776
Database Links Click here for help
CAS Registry No. 1456858-58-4
GtoPdb PubChem SID 249565729
PubChem CID 78357808
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