Details of the Drug

General Information of Drug (ID: DMHNM3K)

Drug Name
Tyr-(R)-spiro-Aba-Gly-Phe-NH2
Synonyms CHEMBL401142; Tyr-(R)-spiro-Aba-Gly-Phe-NH2
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) 583.7
Logarithm of the Partition Coefficient (xlogp) 2.1
Rotatable Bond Count (rotbonds) 9
Hydrogen Bond Donor Count (hbonddonor) 4
Hydrogen Bond Acceptor Count (hbondacc) 6
Chemical Identifiers
Formula
C33H37N5O5
IUPAC Name
(2S)-2-[[2-[(4R)-1'-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]-3-oxospiro[1,5-dihydro-2-benzazepine-4,2'-pyrrolidine]-2-yl]acetyl]amino]-3-phenylpropanamide
Canonical SMILES
C1C[C@]2(CC3=CC=CC=C3CN(C2=O)CC(=O)N[C@@H](CC4=CC=CC=C4)C(=O)N)N(C1)C(=O)[C@H](CC5=CC=C(C=C5)O)N
InChI
InChI=1S/C33H37N5O5/c34-27(17-23-11-13-26(39)14-12-23)31(42)38-16-6-15-33(38)19-24-9-4-5-10-25(24)20-37(32(33)43)21-29(40)36-28(30(35)41)18-22-7-2-1-3-8-22/h1-5,7-14,27-28,39H,6,15-21,34H2,(H2,35,41)(H,36,40)/t27-,28-,33+/m0/s1
InChIKey
XXSVWIUHNDWFND-NTBNWUQQSA-N
Cross-matching ID
PubChem CID
24755139
TTD ID
D0P2QV

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 Endomorphin-2 with a beta-turn backbone constraint retains the potent micro-opioid receptor agonist properties. J Med Chem. 2008 Jan 10;51(1):173-7.