Details of the Drug

General Information of Drug (ID: DM4FASR)

Drug Name

Tyr-D-Ala-Phe-Gly-Tyr-Pro-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

2D MOL

#Ro5 Violations (Lipinski): 4

Molecular Weight (mw)

1036.099

Logarithm of the Partition Coefficient (xlogp)

-1.8

Rotatable Bond Count (rotbonds)

24

Hydrogen Bond Donor Count (hbonddonor)

14

Hydrogen Bond Acceptor Count (hbondacc)

17

Chemical Identifiers

Formula: C49H65N9O16
IUPAC Name: (2S)-1-[(2S)-2-[[2-[[(2S)-2-[[(2R)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]-3-(4-hydroxyphenyl)propanoyl]-N-[(2S)-1-[(2-amino-2-oxoethyl)amino]-1-oxo-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutan-2-yl]pyrrolidine-2-carboxamide
Canonical SMILES: C[C@H](C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)NCC(=O)N[C@@H](CC2=CC=C(C=C2)O)C(=O)N3CCC[C@H]3C(=O)N[C@@H](C(C)OC4C(C(C(C(O4)CO)O)O)O)C(=O)NCC(=O)N)NC(=O)[C@H](CC5=CC=C(C=C5)O)N
InChI: InChI=1S/C49H65N9O16/c1-25(54-44(68)32(50)19-28-10-14-30(60)15-11-28)43(67)56-33(20-27-7-4-3-5-8-27)45(69)53-23-38(63)55-34(21-29-12-16-31(61)17-13-29)48(72)58-18-6-9-35(58)46(70)57-39(47(71)52-22-37(51)62)26(2)73-49-42(66)41(65)40(64)36(24-59)74-49/h3-5,7-8,10-17,25-26,32-36,39-42,49,59-61,64-66H,6,9,18-24,50H2,1-2H3,(H2,51,62)(H,52,71)(H,53,69)(H,54,68)(H,55,63)(H,56,67)(H,57,70)/t25-,26?,32+,33+,34+,35+,36?,39+,40?,41?,42?,49?/m1/s1
InChIKey: ZXTWNLGGKJOAMK-XUDWIOABSA-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.