Details of the Drug

General Information of Drug (ID: DMM9EPQ)

Drug Name

H-Dmt-D-Arg(NO2)-Phe-Lys(Z)-OH

Synonyms

CHEMBL370701; H-Dmt-D-Arg(NO2)-Phe-Lys(Z)-OH

Indication

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

Small molecular drug

Structure

3D MOL

2D MOL

#Ro5 Violations (Lipinski): 4

Molecular Weight (mw)

819.9

Logarithm of the Partition Coefficient (xlogp)

1.1

Rotatable Bond Count (rotbonds)

24

Hydrogen Bond Donor Count (hbonddonor)

9

Hydrogen Bond Acceptor Count (hbondacc)

12

Chemical Identifiers

Formula: C40H53N9O10
IUPAC Name: (2S)-2-[[(2S)-2-[[(2R)-2-[[2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]amino]-5-[[amino(nitramido)methylidene]amino]pentanoyl]amino]-3-phenylpropanoyl]amino]-6-(phenylmethoxycarbonylamino)hexanoic acid
Canonical SMILES: CC1=CC(=CC(=C1CC(C(=O)N[C@H](CCCN=C(N)N[N+](=O)[O-])C(=O)N[C@@H](CC2=CC=CC=C2)C(=O)N[C@@H](CCCCNC(=O)OCC3=CC=CC=C3)C(=O)O)N)C)O
InChI: InChI=1S/C40H53N9O10/c1-25-20-29(50)21-26(2)30(25)23-31(41)35(51)45-32(17-11-19-43-39(42)48-49(57)58)36(52)47-34(22-27-12-5-3-6-13-27)37(53)46-33(38(54)55)16-9-10-18-44-40(56)59-24-28-14-7-4-8-15-28/h3-8,12-15,20-21,31-34,50H,9-11,16-19,22-24,41H2,1-2H3,(H,44,56)(H,45,51)(H,46,53)(H,47,52)(H,54,55)(H3,42,43,48)/t31?,32-,33+,34+/m1/s1
InChIKey: DTKHPEUFGZLWTF-OYKWTTPJSA-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	From the potent and selective mu opioid receptor agonist H-Dmt-d-Arg-Phe-Lys-NH(2) to the potent delta antagonist H-Dmt-Tic-Phe-Lys(Z)-OH. J Med Chem. 2005 Aug 25;48(17):5608-11.