General Information of Drug (ID: DMSX8CH)

Drug Name
H-Tyr-D-Ala-Tic-Asp-Val-Val-Gly-NH2
Synonyms
CHEMBL330991; H-Tyr-D-Ala-Tic-Asp-Val-Val-Gly-NH2; BDBM50001460; 3-[(2-{2-[2-Amino-3-(4-hydroxy-phenyl)-propionylamino]-propionyl}-1,2,3,4-tetrahydro-isoquinoline-3-carbonyl)-amino]-N-{1-[1-(carbamoylmethyl-carbamoyl)-2-methyl-propylcarbamoyl]-2-methyl-propyl}-succinamic 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): 4 Molecular Weight (mw) 780.9
Logarithm of the Partition Coefficient (xlogp) -1.9
Rotatable Bond Count (rotbonds) 18
Hydrogen Bond Donor Count (hbonddonor) 9
Hydrogen Bond Acceptor Count (hbondacc) 11
Chemical Identifiers
Formula
C38H52N8O10
IUPAC Name
(3S)-3-[[(3S)-2-[(2R)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-4-[[(2S)-1-[[(2S)-1-[(2-amino-2-oxoethyl)amino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-oxobutanoic acid
Canonical SMILES
C[C@H](C(=O)N1CC2=CC=CC=C2C[C@H]1C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](C(C)C)C(=O)NCC(=O)N)NC(=O)[C@H](CC3=CC=C(C=C3)O)N
InChI
InChI=1S/C38H52N8O10/c1-19(2)31(36(54)41-17-29(40)48)45-37(55)32(20(3)4)44-34(52)27(16-30(49)50)43-35(53)28-15-23-8-6-7-9-24(23)18-46(28)38(56)21(5)42-33(51)26(39)14-22-10-12-25(47)13-11-22/h6-13,19-21,26-28,31-32,47H,14-18,39H2,1-5H3,(H2,40,48)(H,41,54)(H,42,51)(H,43,53)(H,44,52)(H,45,55)(H,49,50)/t21-,26+,27+,28+,31+,32+/m1/s1
InChIKey
JOXXADDFFWZHEE-JMZWVCJUSA-N
Cross-matching ID
PubChem CID
10485385
TTD ID
D0KW4Y

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 Phe3-substituted analogues of deltorphin C. Spatial conformation and topography of the aromatic ring in peptide recognition by delta opioid receptors. J Med Chem. 1993 Nov 26;36(24):3748-56.