Details of the Drug

General Information of Drug (ID: DM0O9VG)

Drug Name
RGD-039
Synonyms N-Ethyl-N-[4-(4-piperidyl)butyryl]-glycyl-L-aspartyl-L-(3-cyclohexyl)alanine
Indication
Disease Entry ICD 11 Status REF
Thrombosis DB61-GB90 Investigative [1]
Structure
3D MOL is unavailable 2D MOL
#Ro5 Violations (Lipinski): 2 Molecular Weight (mw) 524.6
Logarithm of the Partition Coefficient (xlogp) -0.1
Rotatable Bond Count (rotbonds) 15
Hydrogen Bond Donor Count (hbonddonor) 5
Hydrogen Bond Acceptor Count (hbondacc) 8
Chemical Identifiers
Formula
C26H44N4O7
IUPAC Name
(3S)-4-[[(1S)-1-carboxy-2-cyclohexylethyl]amino]-3-[[2-[ethyl(4-piperidin-4-ylbutanoyl)amino]acetyl]amino]-4-oxobutanoic acid
Canonical SMILES
CCN(CC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC1CCCCC1)C(=O)O)C(=O)CCCC2CCNCC2
InChI
InChI=1S/C26H44N4O7/c1-2-30(23(32)10-6-9-18-11-13-27-14-12-18)17-22(31)28-20(16-24(33)34)25(35)29-21(26(36)37)15-19-7-4-3-5-8-19/h18-21,27H,2-17H2,1H3,(H,28,31)(H,29,35)(H,33,34)(H,36,37)/t20-,21-/m0/s1
InChIKey
RCNHPBQFWAPIOX-SFTDATJTSA-N
Cross-matching ID
PubChem CID
9984308
TTD ID
D0H3UO

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 [1]
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 Pharmacokinetics and concentration-effect analysis of intravenous RGD891, a platelet GPIIb/IIIa antagonist, using mixed-effects modeling (NONMEM). J Clin Pharmacol. 2000 Oct;40(10):1129-40.