Details of the Drug

General Information of Drug (ID: DMIU52O)

Drug Name
H-Tyr-Tic-OH
Synonyms CHEMBL485576; ZINC13765438; BDBM50060080; 2-({2-[(R)-2-Amino-3-(4-hydroxy-2,6-dimethyl-phenyl)-propionyl]-1,2,3,4-tetrahydro-isoquinoline-3-carbonyl}-amino)-propionic acid
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) 340.4
Logarithm of the Partition Coefficient (xlogp) -0.7
Rotatable Bond Count (rotbonds) 4
Hydrogen Bond Donor Count (hbonddonor) 3
Hydrogen Bond Acceptor Count (hbondacc) 5
Chemical Identifiers
Formula
C19H20N2O4
IUPAC Name
(3S)-2-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
Canonical SMILES
C1[C@H](N(CC2=CC=CC=C21)C(=O)[C@H](CC3=CC=C(C=C3)O)N)C(=O)O
InChI
InChI=1S/C19H20N2O4/c20-16(9-12-5-7-15(22)8-6-12)18(23)21-11-14-4-2-1-3-13(14)10-17(21)19(24)25/h1-8,16-17,22H,9-11,20H2,(H,24,25)/t16-,17-/m0/s1
InChIKey
VUOZTGVYOFFWCN-IRXDYDNUSA-N
Cross-matching ID
PubChem CID
44588783
TTD ID
D07ZIG

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]
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 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 Agonist vs antagonist behavior of delta opioid peptides containing novel phenylalanine analogues in place of Tyr(1). J Med Chem. 2009 Nov 12;52(21):6941-5.