Details of the Drug

General Information of Drug (ID: DMWQ38G)

Drug Name
ZM-241385
Synonyms
ZM241385; 139180-30-6; ZM 241385; ZM-241385; CHEMBL113142; 4-(2-(7-Amino-2-(2-furyl)(1,2,4)triazolo(2,3-a)(1,3,5)triazin-5-ylamino)ethyl)phenol; 4-(2-[7-Amino-2-(2-furyl)[1,2,4]triazolo[2,3-a][1,3,5]triazin-5-ylamino]ethyl)phenol; 4-(2-(7-Amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-5-ylamino)ethyl)phenol; 4-{2-[(7-Amino-2-Furan-2-Yl[1,2,4]triazolo[1,5-A][1,3,5]triazin-5-Yl)amino]ethyl}phenol; 4-[2-[[7-amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-5-yl]amino]ethyl]phenol
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 337.34
Logarithm of the Partition Coefficient (xlogp) 2.2
Rotatable Bond Count (rotbonds) 5
Hydrogen Bond Donor Count (hbonddonor) 3
Hydrogen Bond Acceptor Count (hbondacc) 8
Chemical Identifiers
Formula
C16H15N7O2
IUPAC Name
4-[2-[[7-amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-5-yl]amino]ethyl]phenol
Canonical SMILES
C1=COC(=C1)C2=NN3C(=NC(=NC3=N2)NCCC4=CC=C(C=C4)O)N
InChI
InChI=1S/C16H15N7O2/c17-14-20-15(18-8-7-10-3-5-11(24)6-4-10)21-16-19-13(22-23(14)16)12-2-1-9-25-12/h1-6,9,24H,7-8H2,(H3,17,18,19,20,21,22)
InChIKey
PWTBZOIUWZOPFT-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
176407
ChEBI ID
CHEBI:92361
CAS Number
139180-30-6
UNII
5NIC36BO71
DrugBank ID
DB08770
TTD ID
D0Y6GJ

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 Inhibitor [1]
Adenosine A2a receptor (ADORA2A) TTM2AOE AA2AR_HUMAN Inhibitor [1]
Adenosine A2b receptor (ADORA2B) TTNE7KG AA2BR_HUMAN Inhibitor [2]

Drug Off-Target (DOT)
DOT Name DOT ID UniProt ID Interaction REF
Adenosine receptor A2a (ADORA2A) OTVRBZ0I AA2AR_HUMAN Protein Interaction/Cellular Processes [3]
Adenosine receptor A2b (ADORA2B) OTCDYBBP AA2BR_HUMAN Protein Interaction/Cellular Processes [4]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

References

1 2-Phenylpyrazolo[4,3-d]pyrimidin-7-one as a new scaffold to obtain potent and selective human A3 adenosine receptor antagonists: new insights into ... J Med Chem. 2009 Dec 10;52(23):7640-52.
2 Synthesis of theophylline derivatives and study of their activity as antagonists at adenosine receptors. Bioorg Med Chem. 2010 Mar 15;18(6):2081-2088.
3 Pyrimidine derivatives as potent and selective A3 adenosine receptor antagonists. J Med Chem. 2011 Jan 27;54(2):457-71. doi: 10.1021/jm100843z. Epub 2010 Dec 27.
4 Synthesis and biological evaluation of a new series of 1,2,4-triazolo[1,5-a]-1,3,5-triazines as human A(2A) adenosine receptor antagonists with improved water solubility. J Med Chem. 2011 Feb 10;54(3):877-89. doi: 10.1021/jm101349u. Epub 2011 Jan 7.