General Information of Drug (ID: DM0J8P6)

Drug Name
H-Tyr-D-Ala-Gly-Phe-NH-NH-D-Phe-D-Asp-D-Nle-Trp-H
Synonyms CHEMBL375359; H-Tyr-D-Ala-Gly-Phe-NH-NH-D-Phe-D-Asp-D-Nle-Trp-H
Indication
Disease Entry ICD 11 Status REF
Discovery agent N.A. Investigative [1]
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 4 Molecular Weight (mw) 1032.099
Logarithm of the Partition Coefficient (xlogp) 0.6
Rotatable Bond Count (rotbonds) 27
Hydrogen Bond Donor Count (hbonddonor) 13
Hydrogen Bond Acceptor Count (hbondacc) 13
Chemical Identifiers
Formula
C53H65N11O11
IUPAC Name
(3R)-4-[[(2R)-1-[2-[(2S)-2-[[2-[[(2R)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]amino]acetyl]amino]-3-phenylpropanoyl]hydrazinyl]-1-oxo-3-phenylpropan-2-yl]amino]-3-[[(2R)-2-[[(2S)-2-amino-3-(1H-indol-2-yl)propanoyl]amino]hexanoyl]amino]-4-oxobutanoic acid
Canonical SMILES
CCCC[C@H](C(=O)N[C@H](CC(=O)O)C(=O)N[C@H](CC1=CC=CC=C1)C(=O)NNC(=O)[C@H](CC2=CC=CC=C2)NC(=O)CNC(=O)[C@@H](C)NC(=O)[C@H](CC3=CC=C(C=C3)O)N)NC(=O)[C@H](CC4=CC5=CC=CC=C5N4)N
InChI
InChI=1S/C53H65N11O11/c1-3-4-18-41(60-49(71)39(55)28-36-27-35-17-11-12-19-40(35)58-36)50(72)62-44(29-46(67)68)51(73)61-43(26-33-15-9-6-10-16-33)53(75)64-63-52(74)42(25-32-13-7-5-8-14-32)59-45(66)30-56-47(69)31(2)57-48(70)38(54)24-34-20-22-37(65)23-21-34/h5-17,19-23,27,31,38-39,41-44,58,65H,3-4,18,24-26,28-30,54-55H2,1-2H3,(H,56,69)(H,57,70)(H,59,66)(H,60,71)(H,61,73)(H,62,72)(H,63,74)(H,64,75)(H,67,68)/t31-,38+,39+,41-,42+,43-,44-/m1/s1
InChIKey
NXHWDEQNHXTHJU-KDWYPSCJSA-N
Cross-matching ID
PubChem CID
16100411
TTD ID
D05KIS

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Opioid receptor delta (OPRD1) TT27RFC OPRD_HUMAN Inhibitor [1]
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
Opioid receptor delta (OPRD1) DTT OPRD1 5.52E-01 0.03 0.23
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression Atlas of This Drug

References

1 Partial retro-inverso, retro, and inverso modifications of hydrazide linked bifunctional peptides for opioid and cholecystokinin (CCK) receptors. J Med Chem. 2007 Jan 11;50(1):165-8.