Details of the Drug

General Information of Drug (ID: DM4IUCW)

Drug Name
H-Dmt-Tic-NH-CH2-Boa
Synonyms CHEMBL258458
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): 0 Molecular Weight (mw) 498.6
Logarithm of the Partition Coefficient (xlogp) 3.5
Rotatable Bond Count (rotbonds) 6
Hydrogen Bond Donor Count (hbonddonor) 3
Hydrogen Bond Acceptor Count (hbondacc) 6
Chemical Identifiers
Formula
C29H30N4O4
IUPAC Name
(3S)-2-[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]-N-(1,3-benzoxazol-2-ylmethyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
Canonical SMILES
CC1=CC(=CC(=C1C[C@@H](C(=O)N2CC3=CC=CC=C3C[C@H]2C(=O)NCC4=NC5=CC=CC=C5O4)N)C)O
InChI
InChI=1S/C29H30N4O4/c1-17-11-21(34)12-18(2)22(17)14-23(30)29(36)33-16-20-8-4-3-7-19(20)13-25(33)28(35)31-15-27-32-24-9-5-6-10-26(24)37-27/h3-12,23,25,34H,13-16,30H2,1-2H3,(H,31,35)/t23-,25-/m0/s1
InChIKey
JBEVAWMNEBELDV-ZCYQVOJMSA-N
Cross-matching ID
PubChem CID
44451689
TTD ID
D0V8UG

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 Role of benzimidazole (Bid) in the delta-opioid agonist pseudopeptide H-Dmt-Tic-NH-CH(2)-Bid (UFP-502). Bioorg Med Chem. 2008 Mar 15;16(6):3032-8.