Details of the Drug

General Information of Drug (ID: DM0G5O6)

Drug Name
Flumatinib
Synonyms HH-GV-678
Indication
Disease Entry ICD 11 Status REF
Chronic myelogenous leukaemia 2A20.0 Phase 2 [1]
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 2 Molecular Weight (mw) 562.6
Logarithm of the Partition Coefficient (xlogp) 3.4
Rotatable Bond Count (rotbonds) 7
Hydrogen Bond Donor Count (hbonddonor) 2
Hydrogen Bond Acceptor Count (hbondacc) 11
Chemical Identifiers
Formula
C29H29F3N8O
IUPAC Name
4-[(4-methylpiperazin-1-yl)methyl]-N-[6-methyl-5-[(4-pyridin-3-ylpyrimidin-2-yl)amino]pyridin-3-yl]-3-(trifluoromethyl)benzamide
Canonical SMILES
CC1=C(C=C(C=N1)NC(=O)C2=CC(=C(C=C2)CN3CCN(CC3)C)C(F)(F)F)NC4=NC=CC(=N4)C5=CN=CC=C5
InChI
InChI=1S/C29H29F3N8O/c1-19-26(38-28-34-9-7-25(37-28)21-4-3-8-33-16-21)15-23(17-35-19)36-27(41)20-5-6-22(24(14-20)29(30,31)32)18-40-12-10-39(2)11-13-40/h3-9,14-17H,10-13,18H2,1-2H3,(H,36,41)(H,34,37,38)
InChIKey
BJCJYEYYYGBROF-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
46848036
CAS Number
895519-90-1
DrugBank ID
DB11904
TTD ID
D06JHV
Combinatorial Drugs (CBD) Click to Jump to the Detailed CBD Information of This Drug

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Tyrosine-protein kinase ABL1 (ABL) TT3PJMV ABL1_HUMAN Inhibitor [2]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

Molecular Expression Atlas of This Drug

The Studied Disease Chronic myelogenous leukaemia
ICD Disease Classification 2A20.0
Molecule Name Molecule Type Gene Name p-value Fold-Change Z-score
Tyrosine-protein kinase ABL1 (ABL) DTT ABL1 6.28E-04 0.33 2.07
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression Atlas of This Drug

References

1 ClinicalTrials.gov (NCT02511340) A Phase II Study to Evaluate the Efficacy and the Safety of Flumatinib in CML-AP or CML-BP Patients.
2 Flumatinib, a selective inhibitor of BCR-ABL/PDGFR/KIT, effectively overcomes drug resistance of certain KIT mutants. Cancer Sci. 2014 Jan;105(1):117-25.