Details of the Drug

General Information of Drug (ID: DMTPLNZ)

Drug Name

Tyr-D-Ala-Phe-Asp-Val-Val-Thr[Beta-D-Glc]-Gly-NH2

Indication

Disease Entry	ICD 11	Status	REF
Discovery agent	N.A.	Investigative	[1]
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Structure

3D MOL is unavailable

2D MOL

#Ro5 Violations (Lipinski): 5

Molecular Weight (mw)

1032.099

Logarithm of the Partition Coefficient (xlogp)

-4.2

Rotatable Bond Count (rotbonds)

27

Hydrogen Bond Donor Count (hbonddonor)

15

Hydrogen Bond Acceptor Count (hbondacc)

18

Chemical Identifiers

Formula: C47H69N9O17
IUPAC Name: (3S)-3-[[(2S)-2-[[(2R)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]amino]-3-phenylpropanoyl]amino]-4-[[(2S)-1-[[(2S)-1-[[(2S,3R)-1-[(2-amino-2-oxoethyl)amino]-1-oxo-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-oxobutanoic acid
Canonical SMILES: C[C@H]([C@@H](C(=O)NCC(=O)N)NC(=O)[C@H](C(C)C)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@@H](C)NC(=O)[C@H](CC2=CC=C(C=C2)O)N)O[C@@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O
InChI: InChI=1S/C47H69N9O17/c1-21(2)34(45(70)55-35(22(3)4)46(71)56-36(44(69)50-19-32(49)59)24(6)72-47-39(64)38(63)37(62)31(20-57)73-47)54-43(68)30(18-33(60)61)53-42(67)29(17-25-10-8-7-9-11-25)52-40(65)23(5)51-41(66)28(48)16-26-12-14-27(58)15-13-26/h7-15,21-24,28-31,34-39,47,57-58,62-64H,16-20,48H2,1-6H3,(H2,49,59)(H,50,69)(H,51,66)(H,52,65)(H,53,67)(H,54,68)(H,55,70)(H,56,71)(H,60,61)/t23-,24-,28+,29+,30+,31-,34+,35+,36+,37-,38+,39-,47+/m1/s1
InChIKey: QTEVIWGWCOWBNP-CNGXOXJSSA-N

Cross-matching ID

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

Molecular Interaction Atlas (MIA)

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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)

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References

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