GANDOTINIB

Search structure
Synonyms:
Status: Phase 2
Entry Type: Small molecule
Molecule Category: UNKNOWN
UNII: ANC71R916O

Structure
InChI Key SQSZANZGUXWJEA-UHFFFAOYSA-N
Smile Cc1cc(Nc2cc(CN3CCOCC3)c3nc(C)c(Cc4ccc(Cl)cc4F)n3n2)n[nH]1
InChI
InChI=1S/C23H25ClFN7O/c1-14-9-21(29-28-14)27-22-11-17(13-31-5-7-33-8-6-31)23-26-15(2)20(32(23)30-22)10-16-3-4-18(24)12-19(16)25/h3-4,9,11-12H,5-8,10,13H2,1-2H3,(H2,27,28,29,30)

Physicochemical Descriptors

Property Name Value
Molecular Formula C23H25ClFN7O
Molecular Weight 469.95
AlogP 4.03
Hydrogen Bond Acceptor 7.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 6.0
Polar Surface Area 83.37
Molecular species NEUTRAL
Aromatic Rings 4.0
Heavy Atoms 33.0

Pharmacology

Action Mechanism of Action Reference
INHIBITOR Tyrosine-protein kinase JAK2 inhibitor
Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enzyme Kinase Protein Kinase Other protein kinase group Other protein kinase AUR family
- - 15.05 - -
Enzyme Kinase Protein Kinase TKL protein kinase group TKL protein kinase LISK family TKL protein kinase LIMK subfamily
- 398.11-1047.13 - - -
Enzyme Kinase Protein Kinase TK protein kinase group Tyrosine protein kinase JakA family
- 3-2260 11-11 - -
Enzyme Kinase Protein Kinase TK protein kinase group Tyrosine protein kinase JakB family
- 3-2260 11-11 - -
Enzyme Transferase
- - - -
Epigenetic regulator Eraser Histone deacetylase HDAC class IIb
- - - - -16.55--5.89

Indications

Mesh Heading Maximum Phase Mesh ID Reference
Neoplasms 2 D009369 ClinicalTrials

Related Entries

Scaffolds

Cross References

Resources Reference
ChEBI 188757
ChEMBL CHEMBL2107823
DrugBank DB13040
EPA CompTox DTXSID20153789
FDA SRS ANC71R916O
Guide to Pharmacology 7909
PDB QQC
PubChem 46213929
SureChEMBL SCHEMBL2513132
ZINC ZINC000068245097
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