Details of the Drug

General Information of Drug (ID: DMNFZOT)

Drug Name
TAK-593
Synonyms
TAK-593; 1005780-62-0; UNII-H3I42X8XX7; H3I42X8XX7; CHEMBL2180604; 1H-Pyrazole-5-carboxamide, N-[5-[[2-[(cyclopropylcarbonyl)amino]imidazo[1,2-b]pyridazin-6-yl]oxy]-2-methylphenyl]-1,3-dimethyl-;1H-Pyrazole-5-carboxamide, N-[5-[[2-[(cyclopropylcarbonyl)amino]imidazo[1,2-b]pyridazin-6-yl]oxy]-2-methylphenyl]-1,3-dimethyl-; TAK 593; SCHEMBL2515478; DZFZXPPHBWCXPQ-UHFFFAOYSA-N; ZINC95579919; BDBM50399537; AKOS030526192; CS-2403; DB13093; NCGC00485933-01; 1H-Pyrazole-5-carboxamide, N-(5-((2-((cyclopropylcarbonyl)amino)imidazo
Indication
Disease Entry ICD 11 Status REF
Solid tumour/cancer 2A00-2F9Z Phase 1 [1]
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 445.5
Logarithm of the Partition Coefficient (xlogp) 2.4
Rotatable Bond Count (rotbonds) 6
Hydrogen Bond Donor Count (hbonddonor) 2
Hydrogen Bond Acceptor Count (hbondacc) 6
Chemical Identifiers
Formula
C23H23N7O3
IUPAC Name
N-[5-[2-(cyclopropanecarbonylamino)imidazo[1,2-b]pyridazin-6-yl]oxy-2-methylphenyl]-2,5-dimethylpyrazole-3-carboxamide
Canonical SMILES
CC1=C(C=C(C=C1)OC2=NN3C=C(N=C3C=C2)NC(=O)C4CC4)NC(=O)C5=CC(=NN5C)C
InChI
InChI=1S/C23H23N7O3/c1-13-4-7-16(11-17(13)24-23(32)18-10-14(2)27-29(18)3)33-21-9-8-20-25-19(12-30(20)28-21)26-22(31)15-5-6-15/h4,7-12,15H,5-6H2,1-3H3,(H,24,32)(H,26,31)
InChIKey
DZFZXPPHBWCXPQ-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
24767976
ChEBI ID
CHEMBL2180604
CAS Number
1005780-62-0
UNII
H3I42X8XX7
DrugBank ID
DB13093
TTD ID
D0T2ER
Drug-Molecule Activity Atlas (DMA)NEW Click to Jump to the Detailed DMA Information of This Drug
Drug ADMET Endpoint Profile (DAE)NEW Click to Jump to the Detailed DAE Information of This Drug

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Platelet-derived growth factor receptor beta (PDGFRB) TTI7421 PGFRB_HUMAN Modulator [2]
Vascular endothelial growth factor receptor 2 (KDR) TTUTJGQ VGFR2_HUMAN Modulator [2]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

Molecular Expression Atlas of This Drug

The Studied Disease Solid tumour/cancer
ICD Disease Classification 2A00-2F9Z
Molecule Name Molecule Type Gene Name p-value Fold-Change Z-score
Vascular endothelial growth factor receptor 2 (KDR) DTT KDR 1.98E-01 0.11 0.2
Platelet-derived growth factor receptor beta (PDGFRB) DTT PDGFRB 5.35E-10 0.36 0.89
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression Atlas of This Drug

References

1 Anti-angiogenic and anti-tumor effects of TAK-593, a potent and selective inhibitor of vascular endothelial growth factor and platelet-derived growth factor receptor tyrosine kinase. Cancer Sci. 2013Apr;104(4):486-94.
2 Biochemical characterization of TAK-593, a novel VEGFR/PDGFR inhibitor with a two-step slow binding mechanism. Biochemistry. 2011 Feb 8;50(5):738-51.