Details of the Drug

General Information of Drug (ID: DMSCQ64)

Drug Name

(H-Dmt-Tic-Glu-NH-(CH(2))(5)-CO-Dap(6DMN)-NH(2)

Synonyms

CHEMBL426320; (H-Dmt-Tic-Glu-NH-(CH(2))(5)-CO-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)

919

Logarithm of the Partition Coefficient (xlogp)

0.4

Rotatable Bond Count (rotbonds)

20

Hydrogen Bond Donor Count (hbonddonor)

7

Hydrogen Bond Acceptor Count (hbondacc)

12

Chemical Identifiers

Formula: C49H58N8O10
IUPAC Name: (4S)-5-[[6-[[1-amino-3-[6-(dimethylamino)-1,3-dioxobenzo[f]isoindol-2-yl]-1-oxopropan-2-yl]amino]-6-oxohexyl]amino]-4-[[2-[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-5-oxopentanoic acid
Canonical SMILES: CC1=CC(=CC(=C1C[C@@H](C(=O)N2CC3=CC=CC=C3CC2C(=O)N[C@@H](CCC(=O)O)C(=O)NCCCCCC(=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/C49H58N8O10/c1-27-18-34(58)19-28(2)35(27)24-38(50)49(67)56-25-31-11-8-7-10-29(31)23-41(56)46(64)54-39(15-16-43(60)61)45(63)52-17-9-5-6-12-42(59)53-40(44(51)62)26-57-47(65)36-21-30-13-14-33(55(3)4)20-32(30)22-37(36)48(57)66/h7-8,10-11,13-14,18-22,38-41,58H,5-6,9,12,15-17,23-26,50H2,1-4H3,(H2,51,62)(H,52,63)(H,53,59)(H,54,64)(H,60,61)/t38-,39-,40?,41?/m0/s1
InChIKey: DURKEIXAKJIEGD-JHIBKCPMSA-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.