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
ChEBI ID
CHEMBL421547
TTD ID
D04XTP
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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]
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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.