REPOTRECTINIB

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Synonyms
Status
Molecule Category Free-form
UNII 08O3FQ4UNP

Structure

InChI Key FIKPXCOQUIZNHB-WDEREUQCSA-N
Smiles C[C@H]1CNC(=O)c2cnn3ccc(nc23)N[C@H](C)c2cc(F)ccc2O1
InChI
InChI=1S/C18H18FN5O2/c1-10-8-20-18(25)14-9-21-24-6-5-16(23-17(14)24)22-11(2)13-7-12(19)3-4-15(13)26-10/h3-7,9-11H,8H2,1-2H3,(H,20,25)(H,22,23)/t10-,11+/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C18H18FN5O2
Molecular Weight 355.37
AlogP 2.55
Hydrogen Bond Acceptor 6.0
Hydrogen Bond Donor 2.0
Polar Surface Area 80.55
Molecular species NEUTRAL
Aromatic Rings 3.0
Heavy Atoms 26.0

Pharmacology

Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enzyme Kinase Protein Kinase TK protein kinase group Tyrosine protein kinase JakA family
- 1.04 - - -
Enzyme Kinase Protein Kinase TK protein kinase group Tyrosine protein kinase JakB family
- 1.04 - - -
Enzyme Kinase Protein Kinase TK protein kinase group Tyrosine protein kinase Sev family
- 0.07-8.4 - - -
Enzyme Kinase Protein Kinase TK protein kinase group Tyrosine protein kinase Src family
- 5.3-107 - - -
Enzyme Kinase Protein Kinase TK protein kinase group Tyrosine protein kinase Trk family
- 0.01-8.7 - - -
Enzyme Kinase Protein Kinase TKL protein kinase group TKL protein kinase STKR family TKL protein kinase STKR Type 1 subfamily
- 1.01-63.6 - - -
Unclassified protein
- 13-63.6 - - -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
- 0.01-107 - - -
Mus musculus
- 0.7-8 - - -

Cross References

Resources Reference
ChEMBL CHEMBL4298138
FDA SRS 08O3FQ4UNP
Guide to Pharmacology 10316
PubChem 135565923
SureChEMBL SCHEMBL16946804
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