Details of the Drug

General Information of Drug (ID: DMQSRPD)

Drug Name

H-Dmt-Tic-Glu-Dap(6DMN)-NH(2)

Synonyms

CHEMBL208916; H-Dmt-Tic-Glu-Dap(6DMN)-NH(2)

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)

805.9

Logarithm of the Partition Coefficient (xlogp)

0.1

Rotatable Bond Count (rotbonds)

15

Hydrogen Bond Donor Count (hbonddonor)

7

Hydrogen Bond Acceptor Count (hbondacc)

12

Chemical Identifiers

Formula: C43H47N7O9
IUPAC Name: (4S)-5-[[1-amino-3-[6-(dimethylamino)-1,3-dioxobenzo[f]isoindol-2-yl]-1-oxopropan-2-yl]amino]-4-[[1-[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]amino]-5-oxopentanoic acid
Canonical SMILES: CC1=CC(=CC(=C1C[C@@H](C(=O)C2C3=CC=CC=C3CC(N2)C(=O)N[C@@H](CCC(=O)O)C(=O)NC(CN4C(=O)C5=C(C4=O)C=C6C=C(C=CC6=C5)N(C)C)C(=O)N)N)C)O
InChI: InChI=1S/C43H47N7O9/c1-21-13-27(51)14-22(2)29(21)19-32(44)38(54)37-28-8-6-5-7-24(28)18-34(46-37)41(57)47-33(11-12-36(52)53)40(56)48-35(39(45)55)20-50-42(58)30-16-23-9-10-26(49(3)4)15-25(23)17-31(30)43(50)59/h5-10,13-17,32-35,37,46,51H,11-12,18-20,44H2,1-4H3,(H2,45,55)(H,47,57)(H,48,56)(H,52,53)/t32-,33-,34?,35?,37?/m0/s1
InChIKey: XJJAERVDDMSANL-TXQDRJNYSA-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	6-N,N-dimethylamino-2,3-naphthalimide: a new environment-sensitive fluorescent probe in delta- and mu-selective opioid peptides. J Med Chem. 2006 Jun 15;49(12):3653-8.