Details of the Drug

General Information of Drug (ID: DM3V4XG)

Drug Name
H-Cpa-c[pen-Gly-Phe-pen]OH
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): 2 Molecular Weight (mw) 672.8
Logarithm of the Partition Coefficient (xlogp) -1.4
Rotatable Bond Count (rotbonds) 8
Hydrogen Bond Donor Count (hbonddonor) 7
Hydrogen Bond Acceptor Count (hbondacc) 10
Chemical Identifiers
Formula
C31H40N6O7S2
IUPAC Name
(4S,7S,13S)-13-[[(2S)-2-amino-3-(4-carbamoylphenyl)propanoyl]amino]-7-benzyl-3,3,14,14-tetramethyl-6,9,12-trioxo-1,2-dithia-5,8,11-triazacyclotetradecane-4-carboxylic acid
Canonical SMILES
CC1([C@H](C(=O)NCC(=O)N[C@H](C(=O)N[C@H](C(SS1)(C)C)C(=O)O)CC2=CC=CC=C2)NC(=O)[C@H](CC3=CC=C(C=C3)C(=O)N)N)C
InChI
InChI=1S/C31H40N6O7S2/c1-30(2)23(36-26(40)20(32)14-18-10-12-19(13-11-18)25(33)39)28(42)34-16-22(38)35-21(15-17-8-6-5-7-9-17)27(41)37-24(29(43)44)31(3,4)46-45-30/h5-13,20-21,23-24H,14-16,32H2,1-4H3,(H2,33,39)(H,34,42)(H,35,38)(H,36,40)(H,37,41)(H,43,44)/t20-,21-,23-,24-/m0/s1
InChIKey
KFLVOLBPEGAIIK-WMIMKTLMSA-N
Cross-matching ID
PubChem CID
73354725
TTD ID
D0P2TT

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 Further studies of tyrosine surrogates in opioid receptor peptide ligands. Bioorg Med Chem Lett. 2007 May 1;17(9):2656-60.