Details of the Drug

General Information of Drug (ID: DMXOJIB)

Drug Name
YRFB
Synonyms CHEMBL215513; YRFB
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): 4 Molecular Weight (mw) 555.6
Logarithm of the Partition Coefficient (xlogp) -2.6
Rotatable Bond Count (rotbonds) 16
Hydrogen Bond Donor Count (hbonddonor) 8
Hydrogen Bond Acceptor Count (hbondacc) 8
Chemical Identifiers
Formula
C27H37N7O6
IUPAC Name
3-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-phenylpropanoyl]amino]propanoic acid
Canonical SMILES
C1=CC=C(C=C1)C[C@@H](C(=O)NCCC(=O)O)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC2=CC=C(C=C2)O)N
InChI
InChI=1S/C27H37N7O6/c28-20(15-18-8-10-19(35)11-9-18)24(38)33-21(7-4-13-32-27(29)30)26(40)34-22(16-17-5-2-1-3-6-17)25(39)31-14-12-23(36)37/h1-3,5-6,8-11,20-22,35H,4,7,12-16,28H2,(H,31,39)(H,33,38)(H,34,40)(H,36,37)(H4,29,30,32)/t20-,21-,22-/m0/s1
InChIKey
XNBYETXMULNTPG-FKBYEOEOSA-N
Cross-matching ID
PubChem CID
44416268
TTD ID
D0A1XG

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Opioid receptor mu (MOP) TTKWM86 OPRM_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
Opioid receptor mu (MOP) DTT OPRM1 5.94E-01 -0.02 -0.17
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression Atlas of This Drug

References

1 Synthesis and receptor binding properties of chimeric peptides containing a mu-opioid receptor ligand and nociceptin/orphanin FQ receptor ligand Ac... Bioorg Med Chem Lett. 2006 Sep 15;16(18):4839-41.