Details of the Drug

General Information of Drug (ID: DMXT34V)

Drug Name
Ro 10-4548
Synonyms Ro 10-4548; GTPL982; Ro-10-4548
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) 415.5
Logarithm of the Partition Coefficient (xlogp) 1.7
Rotatable Bond Count (rotbonds) 8
Hydrogen Bond Donor Count (hbonddonor) 3
Hydrogen Bond Acceptor Count (hbondacc) 7
Chemical Identifiers
Formula
C22H29N3O5
IUPAC Name
N-[2-[2-hydroxy-3-[4-(4-hydroxy-3-methoxyphenyl)piperazin-1-yl]propoxy]phenyl]acetamide
Canonical SMILES
CC(=O)NC1=CC=CC=C1OCC(CN2CCN(CC2)C3=CC(=C(C=C3)O)OC)O
InChI
InChI=1S/C22H29N3O5/c1-16(26)23-19-5-3-4-6-21(19)30-15-18(27)14-24-9-11-25(12-10-24)17-7-8-20(28)22(13-17)29-2/h3-8,13,18,27-28H,9-12,14-15H2,1-2H3,(H,23,26)
InChIKey
MXZGRDMOUWOERR-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
11429930
TTD ID
D08ZTK

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Dopamine D4 receptor (D4R) TTE0A2F DRD4_HUMAN Antagonist [2]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

Molecular Expression Atlas of This Drug

The Studied Disease Discovery agent
ICD Disease Classification N.A.
Molecule Name Molecule Type Gene Name p-value Fold-Change Z-score
Dopamine D4 receptor (D4R) DTT DRD4 1.90E-01 0.19 0.76
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression 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: 982).
2 Certain 1,4-disubstituted aromatic piperidines and piperazines with extreme selectivity for the dopamine D4 receptor interact with a common recepto... Mol Pharmacol. 2004 Dec;66(6):1491-9.