Details of the Drug

General Information of Drug (ID: DM2XRZL)

Drug Name
Tyr-D-Ala-Gly-NMePhe
Synonyms CHEMBL583426; Tyr-D-Ala-Gly-NMePhe
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) 398.5
Logarithm of the Partition Coefficient (xlogp) 1.1
Rotatable Bond Count (rotbonds) 8
Hydrogen Bond Donor Count (hbonddonor) 4
Hydrogen Bond Acceptor Count (hbondacc) 5
Chemical Identifiers
Formula
C21H26N4O4
IUPAC Name
(2S)-2-amino-3-(4-hydroxyphenyl)-N-[(2R)-1-[[2-(N-methylanilino)-2-oxoethyl]amino]-1-oxopropan-2-yl]propanamide
Canonical SMILES
C[C@H](C(=O)NCC(=O)N(C)C1=CC=CC=C1)NC(=O)[C@H](CC2=CC=C(C=C2)O)N
InChI
InChI=1S/C21H26N4O4/c1-14(24-21(29)18(22)12-15-8-10-17(26)11-9-15)20(28)23-13-19(27)25(2)16-6-4-3-5-7-16/h3-11,14,18,26H,12-13,22H2,1-2H3,(H,23,28)(H,24,29)/t14-,18+/m1/s1
InChIKey
OPRBFENCQHCQFV-KDOFPFPSSA-N
Cross-matching ID
PubChem CID
45483974
TTD ID
D06QLG

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
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
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression Atlas of This Drug

References

1 Discovery of dermorphin-based affinity labels with subnanomolar affinity for mu opioid receptors. J Med Chem. 2009 Dec 10;52(23):7372-5.