Details of the Drug

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]
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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

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.