Details of the Drug

General Information of Drug (ID: DMH6JOU)

Drug Name
H-Dmt-Tic-Gly-NH-CH2-Bid
Synonyms (3S)-N-[(1H-Benzimidazole-2-ylmethyl)carbamoylmethyl]-2-[(S)-3-(2,6-dimethyl-4-hydroxyphenyl)-2-aminopropionyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
Indication
Disease Entry ICD 11 Status REF
Discovery agent N.A. Investigative [1]
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 1 Molecular Weight (mw) 554.6
Logarithm of the Partition Coefficient (xlogp) 2.5
Rotatable Bond Count (rotbonds) 8
Hydrogen Bond Donor Count (hbonddonor) 5
Hydrogen Bond Acceptor Count (hbondacc) 6
Chemical Identifiers
Formula
C31H34N6O4
IUPAC Name
2-[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]-N-[2-(1H-benzimidazol-2-ylmethylamino)-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
Canonical SMILES
CC1=CC(=CC(=C1C[C@@H](C(=O)N2CC3=CC=CC=C3CC2C(=O)NCC(=O)NCC4=NC5=CC=CC=C5N4)N)C)O
InChI
InChI=1S/C31H34N6O4/c1-18-11-22(38)12-19(2)23(18)14-24(32)31(41)37-17-21-8-4-3-7-20(21)13-27(37)30(40)34-16-29(39)33-15-28-35-25-9-5-6-10-26(25)36-28/h3-12,24,27,38H,13-17,32H2,1-2H3,(H,33,39)(H,34,40)(H,35,36)/t24-,27?/m0/s1
InChIKey
LKKOHYJIXKBADA-BXXZMZEQSA-N
Cross-matching ID
PubChem CID
44375729
TTD ID
D00MEM
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Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Opioid receptor delta (OPRD1) TT27RFC OPRD_HUMAN Inhibitor [1]
Opioid receptor mu (MOP) TTKWM86 OPRM_HUMAN Inhibitor [1]
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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) Jump to Detail Molecular Expression Atlas of This Drug

References

1 New 2',6'-dimethyl-L-tyrosine (Dmt) opioid peptidomimetics based on the Aba-Gly scaffold. Development of unique mu-opioid receptor ligands. J Med Chem. 2006 Jun 29;49(13):3990-3.