ZIMLOVISERTIB

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Synonyms
Status
Molecule Category Free-form
UNII S3F315JJXI

Structure

InChI Key JKDGKIBAOAFRPJ-ZBINZKHDSA-N
Smiles CC[C@@H]1[C@H](F)C(=O)N[C@@H]1COc1nccc2cc(C(N)=O)c(OC)cc12
InChI
InChI=1S/C18H20FN3O4/c1-3-10-13(22-17(24)15(10)19)8-26-18-11-7-14(25-2)12(16(20)23)6-9(11)4-5-21-18/h4-7,10,13,15H,3,8H2,1-2H3,(H2,20,23)(H,22,24)/t10-,13+,15-/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C18H20FN3O4
Molecular Weight 361.37
AlogP 1.58
Hydrogen Bond Acceptor 5.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 6.0
Polar Surface Area 103.54
Molecular species NEUTRAL
Aromatic Rings 2.0
Heavy Atoms 26.0

Pharmacology

Mechanism of Action Action Reference
Interleukin-1 receptor-associated kinase 4 inhibitor INHIBITOR PubMed PubMed
Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enzyme Kinase Protein Kinase TKL protein kinase group TKL protein kinase IRAK family
- 0.2-63.1 - - 100
Ion channel Voltage-gated ion channel Potassium channels Voltage-gated potassium channel
- - - - 25
Unclassified protein
- 15.85-63.1 - - -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
- 0.2-63.1 - - 25-100
Rattus norvegicus
- - - - 12-87

Target Conservation

Protein: Interleukin-1 receptor-associated kinase 4
Description: Interleukin-1 receptor-associated kinase 4
Organism : Homo sapiens
Q9NWZ3 ENSG00000198001

Cross References

Resources Reference
ChEMBL CHEMBL4081711
DrugBank DB15143
FDA SRS S3F315JJXI
Guide to Pharmacology 9667
PDB 8CG
SureChEMBL SCHEMBL17136792
ZINC ZINC000526061587
CONTENTS