Details of the Drug

General Information of Drug (ID: DMN8TH1)

Drug Name
GR-144053
Synonyms
GR-144053; CHEMBL36326; GR-144053F; GR144053; 2-[4-[4-(4-carbamimidoylphenyl)piperazin-1-yl]piperidin-1-yl]acetic acid; {4-[4-(4-Carbamimidoyl-phenyl)-piperazin-1-yl]-piperidin-1-yl}-acetic acid; GR 144053; AC1L5AAD; GTPL6587; ZINC5719; SCHEMBL6839445; CHEBI:92207; BDBM50037970; BRD-K12120659-305-01-4; {4-[4-(4-Carbamimidoyl-phenyl)-piperazin-1-yl]-piperidin-1-yl}-acetic acid (GR 144053)
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) 345.4
Logarithm of the Partition Coefficient (xlogp) -1.3
Rotatable Bond Count (rotbonds) 5
Hydrogen Bond Donor Count (hbonddonor) 3
Hydrogen Bond Acceptor Count (hbondacc) 6
Chemical Identifiers
Formula
C18H27N5O2
IUPAC Name
2-[4-[4-(4-carbamimidoylphenyl)piperazin-1-yl]piperidin-1-yl]acetic acid
Canonical SMILES
C1CN(CCC1N2CCN(CC2)C3=CC=C(C=C3)C(=N)N)CC(=O)O
InChI
InChI=1S/C18H27N5O2/c19-18(20)14-1-3-15(4-2-14)22-9-11-23(12-10-22)16-5-7-21(8-6-16)13-17(24)25/h1-4,16H,5-13H2,(H3,19,20)(H,24,25)
InChIKey
QGEGSJUSWLLZLH-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
173614
ChEBI ID
CHEMBL92207
TTD ID
D0Y0AP
Drug-Molecule Activity Atlas (DMA)NEW Click to Jump to the Detailed DMA Information of This Drug
Drug Pharmacogenomic Perturbation (DPP)NEW Click to Jump to the Detailed DPP Information of This Drug
Drug ADMET Endpoint Profile (DAE)NEW Click to Jump to the Detailed DAE Information of This Drug

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Glycoprotein IIb/IIIa receptor (GPIIb/IIIa) TT38RM1 ITA2B_HUMAN ; ITB3_HUMAN Modulator [2]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

Molecular Expression Atlas of This Drug

The Studied Disease Thrombosis
ICD Disease Classification DB61-GB90
Molecule Name Molecule Type Gene Name p-value Fold-Change Z-score
Glycoprotein IIb/IIIa receptor (GPIIb/IIIa) DTT ITGA2B; ITGB3 7.83E-01 -0.11 -0.45
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: 6587).
2 GR144053, a fibrinogen receptor antagonist, enhances the suppression of neointima formation by losartan, an angiotensin II receptor antagonist, in ... Br J Pharmacol. 1997 Nov;122(6):1099-104.