General Information of Drug (ID: DMB9A46)

Drug Name
Tyr-D-Ala-Phe-Thr(-D-Glc)-Tyr-Pro-Ser-NH2
Indication
Disease Entry ICD 11 Status REF
Discovery agent N.A. Investigative [1]
Structure
3D MOL is unavailable 2D MOL
#Ro5 Violations (Lipinski): 4 Molecular Weight (mw) 1009.1
Logarithm of the Partition Coefficient (xlogp) -1.8
Rotatable Bond Count (rotbonds) 23
Hydrogen Bond Donor Count (hbonddonor) 14
Hydrogen Bond Acceptor Count (hbondacc) 17
Chemical Identifiers
Formula
C48H64N8O16
IUPAC Name
(2S)-N-[(2S)-1-amino-3-hydroxy-1-oxopropan-2-yl]-1-[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]amino]-3-phenylpropanoyl]amino]-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carboxamide
Canonical SMILES
C[C@H]([C@@H](C(=O)N[C@@H](CC1=CC=C(C=C1)O)C(=O)N2CCC[C@H]2C(=O)N[C@@H](CO)C(=O)N)NC(=O)[C@H](CC3=CC=CC=C3)NC(=O)[C@@H](C)NC(=O)[C@H](CC4=CC=C(C=C4)O)N)O[C@@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O
InChI
InChI=1S/C48H64N8O16/c1-24(51-43(66)31(49)19-27-10-14-29(59)15-11-27)42(65)52-32(20-26-7-4-3-5-8-26)44(67)55-37(25(2)71-48-40(63)39(62)38(61)36(23-58)72-48)46(69)53-33(21-28-12-16-30(60)17-13-28)47(70)56-18-6-9-35(56)45(68)54-34(22-57)41(50)64/h3-5,7-8,10-17,24-25,31-40,48,57-63H,6,9,18-23,49H2,1-2H3,(H2,50,64)(H,51,66)(H,52,65)(H,53,69)(H,54,68)(H,55,67)/t24-,25-,31+,32+,33+,34+,35+,36-,37+,38-,39+,40-,48+/m1/s1
InChIKey
SAWFTOJFOXCLCQ-MHOYXDTBSA-N
Cross-matching ID
PubChem CID
73345456
TTD ID
D0I9IX

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 Synthesis and pharmacological activity of deltorphin and dermorphin-related glycopeptides. J Med Chem. 1997 Aug 29;40(18):2948-52.