TANZISERTIB

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Synonyms
Status
Molecule Category Free-form
UNII M5O06306UO

Structure

InChI Key IBGLGMOPHJQDJB-IHRRRGAJSA-N
Smiles O[C@H]1CC[C@H](Nc2ncc3nc(Nc4c(F)cc(F)cc4F)n([C@H]4CCOC4)c3n2)CC1
InChI
InChI=1S/C21H23F3N6O2/c22-11-7-15(23)18(16(24)8-11)28-21-27-17-9-25-20(26-12-1-3-14(31)4-2-12)29-19(17)30(21)13-5-6-32-10-13/h7-9,12-14,31H,1-6,10H2,(H,27,28)(H,25,26,29)/t12-,13-,14-/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C21H23F3N6O2
Molecular Weight 448.45
AlogP 3.66
Hydrogen Bond Acceptor 8.0
Hydrogen Bond Donor 3.0
Number of Rotational Bond 5.0
Polar Surface Area 97.12
Molecular species NEUTRAL
Aromatic Rings 3.0
Heavy Atoms 32.0

Pharmacology

Mechanism of Action Action Reference
c-Jun N-terminal kinase 1 inhibitor INHIBITOR PubMed
Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enzyme Kinase Protein Kinase CMGC protein kinase group CMGC protein kinase MAPK family CMGC protein kinase ERK subfamily
- 480-480 - - -
Enzyme Kinase Protein Kinase CMGC protein kinase group CMGC protein kinase MAPK family CMGC protein kinase JNK subfamily
- 5-200 - 6.2-44 -
Enzyme Kinase Protein Kinase TK protein kinase group Tyrosine protein kinase EGFR family
- 380 - - -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
- 5-480 - - -
Rattus norvegicus
- - - - 23-77

Target Conservation

Protein: c-Jun N-terminal kinase 1
Description: Mitogen-activated protein kinase 8
Organism : Homo sapiens
P45983 ENSG00000107643
Protein: c-Jun N-terminal kinase 2
Description: Mitogen-activated protein kinase 9
Organism : Homo sapiens
P45984 ENSG00000050748

Cross References

Resources Reference
ChEMBL CHEMBL1950289
DrugBank DB11798
FDA SRS M5O06306UO
PDB KBI
PubChem 11597537
SureChEMBL SCHEMBL2133055
ZINC ZINC000102930548
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