Details of the Drug

General Information of Drug (ID: DMH7RJ1)

Drug Name
BIIB014
Synonyms V2006
Indication
Disease Entry ICD 11 Status REF
Parkinson disease 8A00.0 Phase 2 [1]
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 321.34
Logarithm of the Partition Coefficient (xlogp) 1.4
Rotatable Bond Count (rotbonds) 3
Hydrogen Bond Donor Count (hbonddonor) 2
Hydrogen Bond Acceptor Count (hbondacc) 7
Chemical Identifiers
Formula
C16H15N7O
IUPAC Name
3-[(4-amino-3-methylphenyl)methyl]-7-(furan-2-yl)triazolo[4,5-d]pyrimidin-5-amine
Canonical SMILES
CC1=C(C=CC(=C1)CN2C3=NC(=NC(=C3N=N2)C4=CC=CO4)N)N
InChI
InChI=1S/C16H15N7O/c1-9-7-10(4-5-11(9)17)8-23-15-14(21-22-23)13(19-16(18)20-15)12-3-2-6-24-12/h2-7H,8,17H2,1H3,(H2,18,19,20)
InChIKey
HQSBCDPYXDGTCL-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
21874557
CAS Number
442908-10-3
UNII
LDR3USH1NJ
DrugBank ID
DB06625
TTD ID
D0Z3PO
INTEDE ID
DR1842

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Adenosine A2a receptor (ADORA2A) TTM2AOE AA2AR_HUMAN Antagonist [2]

Drug-Metabolizing Enzyme (DME)
DME Name DME ID UniProt ID MOA REF
Cytochrome P450 3A4 (CYP3A4)
Main DME 		DE4LYSA CP3A4_HUMAN Substrate [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: 5612).
2 Novel pharmacological targets for the treatment of Parkinson's disease. Nat Rev Drug Discov. 2006 Oct;5(10):845-54.
3 Frontiers in CNS Drug Discovery. Edited by Atta-ur Rahman, M. Iqbal Choudhary. Page: 318.