GALUNISERTIB

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Synonyms
Status
Molecule Category Free-form
UNII 3OKH1W5LZE
EPA CompTox DTXSID00220362

Structure

InChI Key IVRXNBXKWIJUQB-UHFFFAOYSA-N
Smiles Cc1cccc(-c2nn3c(c2-c2ccnc4ccc(C(N)=O)cc24)CCC3)n1
InChI
InChI=1S/C22H19N5O/c1-13-4-2-5-18(25-13)21-20(19-6-3-11-27(19)26-21)15-9-10-24-17-8-7-14(22(23)28)12-16(15)17/h2,4-5,7-10,12H,3,6,11H2,1H3,(H2,23,28)

Physicochemical Descriptors

Property Name Value
Molecular Formula C22H19N5O
Molecular Weight 369.43
AlogP 3.51
Hydrogen Bond Acceptor 5.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 3.0
Polar Surface Area 86.69
Molecular species NEUTRAL
Aromatic Rings 4.0
Heavy Atoms 28.0

Pharmacology

Mechanism of Action Action Reference
TGF-beta receptor type I inhibitor INHIBITOR PubMed PubMed Other
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 p38 subfamily
- 405-493 - - -
Enzyme Kinase Protein Kinase STE protein kinase group STE protein kinase STE20 family STE protein kinase MSN subfamily
- 263.15-280 - - -
Enzyme Kinase Protein Kinase TK protein kinase group Tyrosine protein kinase VEGFR family
- 442 - - -
Enzyme Kinase Protein Kinase TKL protein kinase group TKL protein kinase RIPK family
- 44 - - -
Enzyme Kinase Protein Kinase TKL protein kinase group TKL protein kinase STKR family TKL protein kinase STKR Type 1 subfamily
- 4.1-199 - - 73-100
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
- 4.1-493 - - 73-100

Target Conservation

Protein: TGF-beta receptor type I
Description: TGF-beta receptor type-1
Organism : Homo sapiens
P36897 ENSG00000106799

Cross References

Resources Reference
ChEBI 137064
ChEMBL CHEMBL2364611
DrugBank DB11911
FDA SRS 3OKH1W5LZE
Guide to Pharmacology 7797
SureChEMBL SCHEMBL12922153
ZINC ZINC000003959536
CONTENTS