Details of the Drug

General Information of Drug (ID: DM1OZPN)

Drug Name
XR-9544
Synonyms XR-9544; CHEMBL444075; SCHEMBL14290581; BDBM50375811
Indication
Disease Entry ICD 11 Status REF
Discovery agent N.A. Investigative [1]
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 2 Molecular Weight (mw) 586.7
Logarithm of the Partition Coefficient (xlogp) 6.2
Rotatable Bond Count (rotbonds) 9
Hydrogen Bond Donor Count (hbonddonor) 2
Hydrogen Bond Acceptor Count (hbondacc) 6
Chemical Identifiers
Formula
C36H34N4O4
IUPAC Name
N-[2-[[4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl]carbamoyl]phenyl]quinoline-3-carboxamide
Canonical SMILES
COC1=C(C=C2CN(CCC2=C1)CCC3=CC=C(C=C3)NC(=O)C4=CC=CC=C4NC(=O)C5=CC6=CC=CC=C6N=C5)OC
InChI
InChI=1S/C36H34N4O4/c1-43-33-20-25-16-18-40(23-28(25)21-34(33)44-2)17-15-24-11-13-29(14-12-24)38-36(42)30-8-4-6-10-32(30)39-35(41)27-19-26-7-3-5-9-31(26)37-22-27/h3-14,19-22H,15-18,23H2,1-2H3,(H,38,42)(H,39,41)
InChIKey
TZASTBIDWCFCGN-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
15511440
TTD ID
D0A4TF

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Multidrug resistance protein 1 (ABCB1) TT3OT40 MDR1_HUMAN Inhibitor [1]
Multidrug resistance-associated protein 1 (ABCC1) TTOI92F MRP1_HUMAN Inhibitor [1]
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
Multidrug resistance protein 1 (ABCB1) DTT ABCB1 3.12E-33 -0.83 -1.04
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression Atlas of This Drug

References

1 Functional assay and structure-activity relationships of new third-generation P-glycoprotein inhibitors. Bioorg Med Chem. 2008 Mar 1;16(5):2448-62.