Details of the Drug

General Information of Drug (ID: DMWTP7Y)

Drug Name

3,6-bis(Dmt-Tic-NH-butyl)-2(1H)-pyrazinone

Synonyms

CHEMBL373668; 3,6-bis(Dmt-Tic-NH-butyl)-2(1H)-pyrazinone

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): 3

Molecular Weight (mw)

953.2

Logarithm of the Partition Coefficient (xlogp)

5

Rotatable Bond Count (rotbonds)

18

Hydrogen Bond Donor Count (hbonddonor)

7

Hydrogen Bond Acceptor Count (hbondacc)

10

Chemical Identifiers

Formula: C55H68N8O7
IUPAC Name: 2-[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]-N-[4-[5-[4-[[2-[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]butyl]-3-methyl-6-oxo-1H-pyrazin-2-yl]butyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
Canonical SMILES: CC1=CC(=CC(=C1C[C@@H](C(=O)N2CC3=CC=CC=C3CC2C(=O)NCCCCC4=C(N=C(C(=O)N4)CCCCNC(=O)C5CC6=CC=CC=C6CN5C(=O)[C@H](CC7=C(C=C(C=C7C)O)C)N)C)N)C)O
InChI: InChI=1S/C55H68N8O7/c1-32-22-41(64)23-33(2)43(32)28-45(56)54(69)62-30-39-16-8-6-14-37(39)26-49(62)52(67)58-20-12-10-18-47-36(5)60-48(51(66)61-47)19-11-13-21-59-53(68)50-27-38-15-7-9-17-40(38)31-63(50)55(70)46(57)29-44-34(3)24-42(65)25-35(44)4/h6-9,14-17,22-25,45-46,49-50,64-65H,10-13,18-21,26-31,56-57H2,1-5H3,(H,58,67)(H,59,68)(H,61,66)/t45-,46-,49?,50?/m0/s1
InChIKey: HHTSJHJHPFGARW-RFLUKDKXSA-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	Potent Dmt-Tic pharmacophoric delta- and mu-opioid receptor antagonists. J Med Chem. 2005 Dec 15;48(25):8035-44.