General Information of Drug (ID: DMY5HX6)

Drug Name
Tyr-Pro-Trp-D-Val-Bn
Synonyms CHEMBL577745; Tyr-Pro-Trp-D-Val-Bn
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): 3 Molecular Weight (mw) 652.8
Logarithm of the Partition Coefficient (xlogp) 3.6
Rotatable Bond Count (rotbonds) 13
Hydrogen Bond Donor Count (hbonddonor) 6
Hydrogen Bond Acceptor Count (hbondacc) 6
Chemical Identifiers
Formula
C37H44N6O5
IUPAC Name
(2S)-1-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]-N-[(2S)-1-[[(2R)-1-(benzylamino)-3-methyl-1-oxobutan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]pyrrolidine-2-carboxamide
Canonical SMILES
CC(C)[C@H](C(=O)NCC1=CC=CC=C1)NC(=O)[C@H](CC2=CNC3=CC=CC=C32)NC(=O)[C@@H]4CCCN4C(=O)[C@H](CC5=CC=C(C=C5)O)N
InChI
InChI=1S/C37H44N6O5/c1-23(2)33(36(47)40-21-25-9-4-3-5-10-25)42-34(45)31(20-26-22-39-30-12-7-6-11-28(26)30)41-35(46)32-13-8-18-43(32)37(48)29(38)19-24-14-16-27(44)17-15-24/h3-7,9-12,14-17,22-23,29,31-33,39,44H,8,13,18-21,38H2,1-2H3,(H,40,47)(H,41,46)(H,42,45)/t29-,31-,32-,33+/m0/s1
InChIKey
FBLJJMPPZKDLDJ-DMBLRCPMSA-N
Cross-matching ID
PubChem CID
44555370
TTD ID
D0KQ8A

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 Molecular modeling studies to predict the possible binding modes of endomorphin analogs in mu opioid receptor. Bioorg Med Chem Lett. 2009 Sep 15;19(18):5387-91.