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]
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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: CHEBI:92207
TTD ID: D0Y0AP

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]

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Molecular Interaction Atlas (MIA)

MIA Detail

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)

MEA Detail

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.