General Information of Drug (ID: DMQREP2)

Drug Name
Tyr-D-Nle-Gly-D-Trp-NMeNle-Asp-Phe-NH2
Synonyms
Tyr-D-Nle-Gly-D-Trp-NMeNle-Asp-Phe-NH2; CCK-Opioid Peptide, 12; CHEMBL408083; BDBM21142; (3S)-3-[(2S)-2-[(2R)-2-{2-[(2R)-2-[(2S)-2-amino-3-(4-hydroxyphenyl)propanamido]hexanamido]acetamido}-3-(1H-indol-3-yl)-N-methylpropanamido]hexanamido]-3-{[(1S)-1-carbamoyl-2-phenylethyl]carbamoyl}propanoic 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): 4 Molecular Weight (mw) 926.1
Logarithm of the Partition Coefficient (xlogp) 1.1
Rotatable Bond Count (rotbonds) 27
Hydrogen Bond Donor Count (hbonddonor) 10
Hydrogen Bond Acceptor Count (hbondacc) 11
Chemical Identifiers
Formula
C48H63N9O10
IUPAC Name
(3S)-3-[[(2S)-2-[[(2R)-2-[[2-[[(2R)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]hexanoyl]amino]acetyl]amino]-3-(1H-indol-3-yl)propanoyl]-methylamino]hexanoyl]amino]-4-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-4-oxobutanoic acid
Canonical SMILES
CCCC[C@H](C(=O)NCC(=O)N[C@H](CC1=CNC2=CC=CC=C21)C(=O)N(C)[C@@H](CCCC)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC3=CC=CC=C3)C(=O)N)NC(=O)[C@H](CC4=CC=C(C=C4)O)N
InChI
InChI=1S/C48H63N9O10/c1-4-6-16-36(54-44(63)34(49)23-30-19-21-32(58)22-20-30)45(64)52-28-41(59)53-39(25-31-27-51-35-17-12-11-15-33(31)35)48(67)57(3)40(18-7-5-2)47(66)56-38(26-42(60)61)46(65)55-37(43(50)62)24-29-13-9-8-10-14-29/h8-15,17,19-22,27,34,36-40,51,58H,4-7,16,18,23-26,28,49H2,1-3H3,(H2,50,62)(H,52,64)(H,53,59)(H,54,63)(H,55,65)(H,56,66)(H,60,61)/t34-,36+,37-,38-,39+,40-/m0/s1
InChIKey
KJQHRGYUFQCLJG-KOPATMAISA-N
Cross-matching ID
PubChem CID
11614928
TTD ID
D0E2OG

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Cholecystokinin receptor type A (CCKAR) TTCG0AL CCKAR_HUMAN Inhibitor [1]
Gastrin/cholecystokinin type B receptor (CCKBR) TTVFO0U GASR_HUMAN Inhibitor [1]
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 Structure-activity relationships of bifunctional peptides based on overlapping pharmacophores at opioid and cholecystokinin receptors. J Med Chem. 2006 May 18;49(10):2868-75.