Details of the Drug

General Information of Drug (ID: DMFHR2O)

Drug Name
XR-1853
Synonyms XR 1853; XR-1853; AC1O5RT5; 3-((4-(2-(Dimethylamino)ethoxy)phenyl)methylene)-6-(phenylmethylene)-2,5-piperazinedione; 158944-02-6
Indication
Disease Entry ICD 11 Status REF
Thrombosis DB61-GB90 Terminated [1]
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 377.4
Logarithm of the Partition Coefficient (xlogp) 3
Rotatable Bond Count (rotbonds) 6
Hydrogen Bond Donor Count (hbonddonor) 2
Hydrogen Bond Acceptor Count (hbondacc) 4
Chemical Identifiers
Formula
C22H23N3O3
IUPAC Name
(3E,6Z)-3-benzylidene-6-[[4-[2-(dimethylamino)ethoxy]phenyl]methylidene]piperazine-2,5-dione
Canonical SMILES
CN(C)CCOC1=CC=C(C=C1)/C=C\\2/C(=O)N/C(=C/C3=CC=CC=C3)/C(=O)N2
InChI
InChI=1S/C22H23N3O3/c1-25(2)12-13-28-18-10-8-17(9-11-18)15-20-22(27)23-19(21(26)24-20)14-16-6-4-3-5-7-16/h3-11,14-15H,12-13H2,1-2H3,(H,23,27)(H,24,26)/b19-14+,20-15-
InChIKey
SKAOOZAHHYQXKN-WOBBTWAASA-N
Cross-matching ID
PubChem CID
6439506
CAS Number
158944-02-6
TTD ID
D07MWY

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Plasminogen activator inhibitor (PAI) TT5QA2I PAI1_HUMAN ; PAI2_HUMAN ; IPSP_HUMAN Modulator [2]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction 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 800006899)
2 Characterization and comparative evaluation of a novel PAI-1 inhibitor. Thromb Haemost. 2002 Jul;88(1):137-43.