Details of the Drug

General Information of Drug (ID: DMYXD6A)

Drug Name
RWJ-58259
Synonyms RWJ-58259; CHEMBL7642; SCHEMBL14090275; BDBM50098215; LS-30985
Indication
Disease Entry ICD 11 Status REF
Artery stenosis BD52 Terminated [1]
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 3 Molecular Weight (mw) 791.7
Logarithm of the Partition Coefficient (xlogp) 5.6
Rotatable Bond Count (rotbonds) 15
Hydrogen Bond Donor Count (hbonddonor) 5
Hydrogen Bond Acceptor Count (hbondacc) 8
Chemical Identifiers
Formula
C40H42Cl2F2N8O3
IUPAC Name
(2S)-4-amino-N-benzyl-2-[[(2S)-2-[[1-[(2,6-dichlorophenyl)methyl]-3-(pyrrolidin-1-ylmethyl)indazol-6-yl]carbamoylamino]-3-(3,4-difluorophenyl)propanoyl]amino]butanamide
Canonical SMILES
C1CCN(C1)CC2=NN(C3=C2C=CC(=C3)NC(=O)N[C@@H](CC4=CC(=C(C=C4)F)F)C(=O)N[C@@H](CCN)C(=O)NCC5=CC=CC=C5)CC6=C(C=CC=C6Cl)Cl
InChI
InChI=1S/C40H42Cl2F2N8O3/c41-30-9-6-10-31(42)29(30)23-52-37-21-27(12-13-28(37)36(50-52)24-51-17-4-5-18-51)47-40(55)49-35(20-26-11-14-32(43)33(44)19-26)39(54)48-34(15-16-45)38(53)46-22-25-7-2-1-3-8-25/h1-3,6-14,19,21,34-35H,4-5,15-18,20,22-24,45H2,(H,46,53)(H,48,54)(H2,47,49,55)/t34-,35-/m0/s1
InChIKey
KEDDGIDZMJSBEW-PXLJZGITSA-N
Cross-matching ID
PubChem CID
9832212
TTD ID
D08ELM

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Proteinase activated receptor 1 (F2R) TTL935N PAR1_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 Artery stenosis
ICD Disease Classification BD52
Molecule Name Molecule Type Gene Name p-value Fold-Change Z-score
Proteinase activated receptor 1 (F2R) DTT F2R 4.89E-02 -0.32 -0.77
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression Atlas of This Drug

References

1 RWJ-58259: a selective antagonist of protease activated receptor-1. Cardiovasc Drug Rev. 2003 Winter;21(4):313-26.