GR 144053   Click here for help

GtoPdb Ligand ID: 6587

Synonyms: GR 144053 trihydrochloride | GR-144053 | GR144053
Compound class: Synthetic organic
Comment: GR 144053 inhibits paltelet aggregation by binding to integrin αIIb/β3 [1], thereby preventing integrin binding to fibrinogen. The compound is orally actrive and long-acting.
Note that we show the parent molecule here, but the trihydrochloride salt may be used experimentally.
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 7
Hydrogen bond donors 3
Rotatable bonds 5
Topological polar surface area 96.89
Molecular weight 345.22
XLogP -0.78
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES OC(=O)CN1CCC(CC1)N1CCN(CC1)c1ccc(cc1)C(=N)N
Isomeric SMILES OC(=O)CN1CCC(CC1)N1CCN(CC1)c1ccc(cc1)C(=N)N
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)
InChI Key QGEGSJUSWLLZLH-UHFFFAOYSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
2-[4-[4-(4-carbamimidoylphenyl)piperazin-1-yl]piperidin-1-yl]acetic acid
Synonyms Click here for help
GR 144053 trihydrochloride | GR-144053 | GR144053
Database Links Click here for help
CAS Registry No. 201304-22-5
ChEMBL Ligand CHEMBL36326
GtoPdb PubChem SID 178103200
PubChem CID 173614
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UniChem Connectivity Search for chemical match using the InChIKey QGEGSJUSWLLZLH-UHFFFAOYSA-N