Details of the Drug

General Information of Drug (ID: DMAEWMP)

Drug Name
RWJ-53419
Synonyms RWJ-53419; CHEMBL421547; BDBM50104598; 2-Benzyloxycarbonylamino-3-{[(R)-1-(3-piperidin-4-yl-propionyl)-piperidine-3-carbonyl]-amino}-propionic acid
Indication
Disease Entry ICD 11 Status REF
Discovery agent N.A. Investigative [1]
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 1 Molecular Weight (mw) 488.6
Logarithm of the Partition Coefficient (xlogp) -1.3
Rotatable Bond Count (rotbonds) 11
Hydrogen Bond Donor Count (hbonddonor) 4
Hydrogen Bond Acceptor Count (hbondacc) 7
Chemical Identifiers
Formula
C25H36N4O6
IUPAC Name
(2S)-2-(phenylmethoxycarbonylamino)-3-[[(3R)-1-(3-piperidin-4-ylpropanoyl)piperidine-3-carbonyl]amino]propanoic acid
Canonical SMILES
C1C[C@H](CN(C1)C(=O)CCC2CCNCC2)C(=O)NC[C@@H](C(=O)O)NC(=O)OCC3=CC=CC=C3
InChI
InChI=1S/C25H36N4O6/c30-22(9-8-18-10-12-26-13-11-18)29-14-4-7-20(16-29)23(31)27-15-21(24(32)33)28-25(34)35-17-19-5-2-1-3-6-19/h1-3,5-6,18,20-21,26H,4,7-17H2,(H,27,31)(H,28,34)(H,32,33)/t20-,21+/m1/s1
InChIKey
MUWWGBUXCFRNCO-RTWAWAEBSA-N
Cross-matching ID
PubChem CID
44322318
TTD ID
D04XTP

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
ITGB3 messenger RNA (ITGB3 mRNA) TTJA1ZO ITB3_HUMAN Inhibitor [1]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

Molecular Expression Atlas of This Drug

The Studied Disease Discovery agent
ICD Disease Classification N.A.
Molecule Name Molecule Type Gene Name p-value Fold-Change Z-score
ITGB3 messenger RNA (ITGB3 mRNA) DTT ITGB3 6.94E-01 -0.02 -0.17
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression Atlas of This Drug

References

1 1,2,4-triazolo[3,4-a]pyridine as a novel, constrained template for fibrinogen receptor (GPIIb/IIIa) antagonists. Bioorg Med Chem Lett. 2001 Oct 8;11(19):2619-22.