Details of the Drug

General Information of Drug (ID: DM3W9FQ)

Drug Name
H-Dmt-Tic-Asp-NH-Ph
Synonyms CHEMBL501202; H-Dmt-Tic-Asp-NH-Ph
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) 558.6
Logarithm of the Partition Coefficient (xlogp) 0.2
Rotatable Bond Count (rotbonds) 9
Hydrogen Bond Donor Count (hbonddonor) 5
Hydrogen Bond Acceptor Count (hbondacc) 7
Chemical Identifiers
Formula
C31H34N4O6
IUPAC Name
(3S)-3-[[(3S)-2-[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-4-anilino-4-oxobutanoic acid
Canonical SMILES
CC1=CC(=CC(=C1C[C@@H](C(=O)N2CC3=CC=CC=C3C[C@H]2C(=O)N[C@@H](CC(=O)O)C(=O)NC4=CC=CC=C4)N)C)O
InChI
InChI=1S/C31H34N4O6/c1-18-12-23(36)13-19(2)24(18)15-25(32)31(41)35-17-21-9-7-6-8-20(21)14-27(35)30(40)34-26(16-28(37)38)29(39)33-22-10-4-3-5-11-22/h3-13,25-27,36H,14-17,32H2,1-2H3,(H,33,39)(H,34,40)(H,37,38)/t25-,26-,27-/m0/s1
InChIKey
ISUHYDNNFIRLMN-QKDODKLFSA-N
Cross-matching ID
PubChem CID
25033885
TTD ID
D0PN1A

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]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

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 Further studies on lead compounds containing the opioid pharmacophore Dmt-Tic. J Med Chem. 2008 Aug 28;51(16):5109-17.