Details of the Drug

General Information of Drug (ID: DMYWD6C)

• Drug Name: L000021649
• Synonyms: pyrazolo[1,5-a]pyrimidine 4e; AC1NS6UK; SCHEMBL7622425; L000021649; CHEMBL333021; BDBM5413; VOYMOBPSYVKQGF-UHFFFAOYSA-N; 3-(3-Thienyl)-6-[4-(2-piperidinoethoxy)phenyl]pyrazolo[1,5-a]pyrimidine; 6-[4-(2-piperidin-1-ylethoxy)phenyl]-3-thiophen-3-ylpyrazolo[1,5-a]pyrimidine; 1-(2-{4-[3-(thiophen-3-yl)pyrazolo[1,5-a]pyrimidin-6-yl]phenoxy}ethyl)piperidine

Indication

Disease Entry	ICD 11	Status	REF
Discovery agent	N.A.	Investigative	[1]

• Drug Type: Small molecular drug
• #Ro5 Violations (Lipinski): 0:
  Molecular Weight (mw); 404.5
  Logarithm of the Partition Coefficient (xlogp); 4.1
  Rotatable Bond Count (rotbonds); 6
  Hydrogen Bond Donor Count (hbonddonor); 0
  Hydrogen Bond Acceptor Count (hbondacc); 5
• Chemical Identifiers:
  Formula: C23H24N4OS
  IUPAC Name: 6-[4-(2-piperidin-1-ylethoxy)phenyl]-3-thiophen-3-ylpyrazolo[1,5-a]pyrimidine
  Canonical SMILES: C1CCN(CC1)CCOC2=CC=C(C=C2)C3=CN4C(=C(C=N4)C5=CSC=C5)N=C3
  InChI: InChI=1S/C23H24N4OS/c1-2-9-26(10-3-1)11-12-28-21-6-4-18(5-7-21)20-14-24-23-22(15-25-27(23)16-20)19-8-13-29-17-19/h4-8,13-17H,1-3,9-12H2
  InChIKey: VOYMOBPSYVKQGF-UHFFFAOYSA-N
• Cross-matching ID:
  PubChem CID: 5329450
  TTD ID: D0E3HC

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 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

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.