Details of the Drug

General Information of Drug (ID: DMIK72F)

Drug Name
XR-5118
Synonyms XR-5118; CHEMBL40180; CHEMBL544314; xr5118; SCHEMBL7359291; BDBM50104518; 3-[1-[5-(2-Dimethylamino-ethylsulfanyl)-thiophen-2-yl]-meth-(Z)-ylidene]-6-[1-phenyl-meth-(Z)-ylidene]-piperazine-2,5-dione
Indication
Disease Entry ICD 11 Status REF
Solid tumour/cancer 2A00-2F9Z Terminated [1]
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 399.5
Logarithm of the Partition Coefficient (xlogp) 3.5
Rotatable Bond Count (rotbonds) 6
Hydrogen Bond Donor Count (hbonddonor) 2
Hydrogen Bond Acceptor Count (hbondacc) 5
Chemical Identifiers
Formula
C20H21N3O2S2
IUPAC Name
(3Z,6Z)-3-benzylidene-6-[[5-[2-(dimethylamino)ethylsulfanyl]thiophen-2-yl]methylidene]piperazine-2,5-dione
Canonical SMILES
CN(C)CCSC1=CC=C(S1)/C=C\\2/C(=O)N/C(=C\\C3=CC=CC=C3)/C(=O)N2
InChI
InChI=1S/C20H21N3O2S2/c1-23(2)10-11-26-18-9-8-15(27-18)13-17-20(25)21-16(19(24)22-17)12-14-6-4-3-5-7-14/h3-9,12-13H,10-11H2,1-2H3,(H,21,25)(H,22,24)/b16-12-,17-13-
InChIKey
ODQGWMYUSNRXFW-MCOFMCJXSA-N
Cross-matching ID
PubChem CID
9932718
TTD ID
D0YK7C

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Endothelial plasminogen activator inhibitor (SERPINE1) TTTO43N PAI1_HUMAN Inhibitor [2]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

Molecular Expression Atlas of This Drug

The Studied Disease Solid tumour/cancer
ICD Disease Classification 2A00-2F9Z
Molecule Name Molecule Type Gene Name p-value Fold-Change Z-score
Endothelial plasminogen activator inhibitor (SERPINE1) DTT SERPINE1 1.56E-01 0.05 0.14
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression Atlas of This Drug

References

1 Trusted, scientifically sound profiles of drug programs, clinical trials, safety reports, and company deals, written by scientists. Springer. 2015. Adis Insight (drug id 800006898)
2 Tiplaxtinin, a novel, orally efficacious inhibitor of plasminogen activator inhibitor-1: design, synthesis, and preclinical characterization. J Med Chem. 2004 Jul 1;47(14):3491-4.