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]
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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

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]

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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.