CERDULATINIB

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Synonyms
Status
Molecule Category Free-form
UNII D1LXQ45S1O

Structure

InChI Key BGLPECHZZQDNCD-UHFFFAOYSA-N
Smiles CCS(=O)(=O)N1CCN(c2ccc(Nc3ncc(C(N)=O)c(NC4CC4)n3)cc2)CC1
InChI
InChI=1S/C20H27N7O3S/c1-2-31(29,30)27-11-9-26(10-12-27)16-7-5-15(6-8-16)24-20-22-13-17(18(21)28)19(25-20)23-14-3-4-14/h5-8,13-14H,2-4,9-12H2,1H3,(H2,21,28)(H2,22,23,24,25)

Physicochemical Descriptors

Property Name Value
Molecular Formula C20H27N7O3S
Molecular Weight 445.55
AlogP 1.37
Hydrogen Bond Acceptor 8.0
Hydrogen Bond Donor 3.0
Number of Rotational Bond 8.0
Polar Surface Area 133.55
Molecular species NEUTRAL
Aromatic Rings 2.0
Heavy Atoms 31.0

Pharmacology

Mechanism of Action Action Reference
Tyrosine-protein kinase JAK1 inhibitor INHIBITOR PubMed Other
Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enzyme Kinase Protein Kinase TK protein kinase group Tyrosine protein kinase JakA family
- 6-12 - - -
Enzyme Kinase Protein Kinase TK protein kinase group Tyrosine protein kinase JakB family
- 6-12 - - -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
- 6-12 - - -

Target Conservation

Protein: Tyrosine-protein kinase JAK1
Description: Tyrosine-protein kinase JAK1
Organism : Homo sapiens
P23458 ENSG00000162434
Protein: Tyrosine-protein kinase TYK2
Description: Non-receptor tyrosine-protein kinase TYK2
Organism : Homo sapiens
P29597 ENSG00000105397
Protein: Tyrosine-protein kinase SYK
Description: Tyrosine-protein kinase SYK
Organism : Homo sapiens
P43405 ENSG00000165025

Cross References

Resources Reference
ChEMBL CHEMBL4116008
DrugBank DB15499
FDA SRS D1LXQ45S1O
Guide to Pharmacology 8957
PubChem 44595079
SureChEMBL SCHEMBL736734
ZINC ZINC000114483165
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