Details of the Drug

General Information of Drug (ID: DMUB0EJ)

Drug Name
Pyrazolo[1,5-a]pyrimidine 3G
Synonyms KDR/Flk-1 kinase inhibitor IV; pyrazolo[1,5-a]pyrimidine 3g
Indication
Disease Entry ICD 11 Status REF
Discovery agent N.A. Investigative [1]
Drug Type
Small molecular drug
Structure
3D MOL is unavailable 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 307.4
Logarithm of the Partition Coefficient (xlogp) 3.2
Rotatable Bond Count (rotbonds) 3
Hydrogen Bond Donor Count (hbonddonor) 0
Hydrogen Bond Acceptor Count (hbondacc) 4
Chemical Identifiers
Formula
C17H13N3OS
IUPAC Name
6-(4-methoxyphenyl)-3-thiophen-3-ylpyrazolo[1,5-a]pyrimidine
Canonical SMILES
COC1=CC=C(C=C1)C2=CN3C(=C(C=N3)C4=CSC=C4)N=C2
InChI
InChI=1S/C17H13N3OS/c1-21-15-4-2-12(3-5-15)14-8-18-17-16(9-19-20(17)10-14)13-6-7-22-11-13/h2-11H,1H3
InChIKey
HBWLNACPIFKNIP-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
5329468
ChEBI ID
CHEBI:93078
CAS Number
216661-57-3
TTD ID
D09LKM

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Vascular endothelial growth factor receptor 2 (KDR) TTUTJGQ VGFR2_HUMAN Inhibitor [1]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

Molecular Expression Atlas of This Drug

The Studied Disease Discovery agent
ICD Disease Classification N.A.
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
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression Atlas of This Drug

References

1 Optimization of a pyrazolo[1,5-a]pyrimidine class of KDR kinase inhibitors: improvements in physical properties enhance cellular activity and pharm... Bioorg Med Chem Lett. 2002 Dec 16;12(24):3537-41.