Details of the Drug

General Information of Drug (ID: DMRYNJE)

Drug Name
RO3
Synonyms RO-3
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) 302.37
Logarithm of the Partition Coefficient (xlogp) 2
Rotatable Bond Count (rotbonds) 5
Hydrogen Bond Donor Count (hbonddonor) 2
Hydrogen Bond Acceptor Count (hbondacc) 6
Chemical Identifiers
Formula
C16H22N4O2
IUPAC Name
5-[(4,5-dimethoxy-2-propan-2-ylphenyl)methyl]pyrimidine-2,4-diamine
Canonical SMILES
CC(C)C1=CC(=C(C=C1CC2=CN=C(N=C2N)N)OC)OC
InChI
InChI=1S/C16H22N4O2/c1-9(2)12-7-14(22-4)13(21-3)6-10(12)5-11-8-19-16(18)20-15(11)17/h6-9H,5H2,1-4H3,(H4,17,18,19,20)
InChIKey
PYNPWUIBJMVRIG-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
11289644
TTD ID
D0G8NI

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
P2X purinoceptor 3 (P2RX3) TT2THBD P2RX3_HUMAN Antagonist [2]
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: 4298).
2 Purinoceptors as therapeutic targets for lower urinary tract dysfunction. Br J Pharmacol. 2006 Feb;147 Suppl 2:S132-43.