Details of the Drug

General Information of Drug (ID: DMUA751)

Drug Name
VUF5574
Synonyms VUF 5574; VUF-5574
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) 371.4
Logarithm of the Partition Coefficient (xlogp) 3
Rotatable Bond Count (rotbonds) 4
Hydrogen Bond Donor Count (hbonddonor) 2
Hydrogen Bond Acceptor Count (hbondacc) 5
Chemical Identifiers
Formula
C21H17N5O2
IUPAC Name
1-(2-methoxyphenyl)-3-(2-pyridin-3-ylquinazolin-4-yl)urea
Canonical SMILES
COC1=CC=CC=C1NC(=O)NC2=NC(=NC3=CC=CC=C32)C4=CN=CC=C4
InChI
InChI=1S/C21H17N5O2/c1-28-18-11-5-4-10-17(18)24-21(27)26-20-15-8-2-3-9-16(15)23-19(25-20)14-7-6-12-22-13-14/h2-13H,1H3,(H2,23,24,25,26,27)
InChIKey
YRAFEJSZTVWUMD-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
4046493
ChEBI ID
CHEMBL70880
CAS Number
280570-45-8
TTD ID
D01AAI
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Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Adenosine A1 receptor (ADORA1) TTK25J1 AA1R_HUMAN Antagonist [2]
Adenosine A2b receptor (ADORA2B) TTNE7KG AA2BR_HUMAN Antagonist [2]
Adenosine A3 receptor (ADORA3) TTJFY5U AA3R_HUMAN Antagonist [3]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

References

1 URL: http://www.guidetopharmacology.org Nucleic Acids Res. 2015 Oct 12. pii: gkv1037. The IUPHAR/BPS Guide to PHARMACOLOGY in 2016: towards curated quantitative interactions between 1300 protein targets and 6000 ligands. (Ligand id: 3280).
2 A novel class of adenosine A3 receptor ligands. 1. 3-(2-Pyridinyl)isoquinoline derivatives. J Med Chem. 1998 Oct 8;41(21):3987-93.
3 Isoquinoline and quinazoline urea analogues as antagonists for the human adenosine A(3) receptor. J Med Chem. 2000 Jun 1;43(11):2227-38.