Details of the Drug

General Information of Drug (ID: DMQ2K1V)

Drug Name
SCH-442416
Synonyms
316173-57-6; SCH 442416; SCH-442416; UNII-ZMC4G1W59S; 2-(Furan-2-yl)-7-(3-(4-methoxyphenyl)propyl)-7H-pyrazolo[4,3-e][1,2,4]triazolo[1,5-c]pyrimidin-5-amine; SCH442416; ZMC4G1W59S; CHEMBL136689; SCH-442,416; 2-(Furan-2-yl)-7-(3-(4-methoxyphenyl)propyl)-7H-pyrazolo-[4,3-e][1,2,4]triazolo[1,5-c]pyrimidin-5-amine; SCHEMBL981184; GTPL3283; CTK8B9468; CHEBI:92814; DTXSID70443263; MolPort-023-276-442; ZINC602847; HMS3269G07; BCP01942; MFCD08703126; BDBM50094037; ANW-62570; AKOS016003924; SCH442,416; NCGC00159575-01; AJ-23684; AC-27414
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 389.4
Logarithm of the Partition Coefficient (xlogp) 2.7
Rotatable Bond Count (rotbonds) 6
Hydrogen Bond Donor Count (hbonddonor) 1
Hydrogen Bond Acceptor Count (hbondacc) 7
Chemical Identifiers
Formula
C20H19N7O2
IUPAC Name
4-(furan-2-yl)-10-[3-(4-methoxyphenyl)propyl]-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-7-amine
Canonical SMILES
COC1=CC=C(C=C1)CCCN2C3=C(C=N2)C4=NC(=NN4C(=N3)N)C5=CC=CO5
InChI
InChI=1S/C20H19N7O2/c1-28-14-8-6-13(7-9-14)4-2-10-26-18-15(12-22-26)19-23-17(16-5-3-11-29-16)25-27(19)20(21)24-18/h3,5-9,11-12H,2,4,10H2,1H3,(H2,21,24)
InChIKey
AEULVFLPCJOBCE-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
10668061
ChEBI ID
CHEBI:92814
CAS Number
316173-57-6
TTD ID
D02YQO

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 A3 receptor (ADORA3) TTJFY5U AA3R_HUMAN Inhibitor [2]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

References

1 Design, radiosynthesis, and biodistribution of a new potent and selective ligand for in vivo imaging of the adenosine A(2A) receptor system using p... J Med Chem. 2000 Nov 16;43(23):4359-62.
2 Synthesis and evaluation of 1,2,4-triazolo[1,5-c]pyrimidine derivatives as A2A receptor-selective antagonists. Bioorg Med Chem Lett. 2010 Oct 1;20(19):5690-4.