General Information of Drug (ID: DMILJUE)

Drug Name
N,N-dibenzyl[D-Pro-10]Dyn A-(1-11)
Synonyms CHEMBL267215; N,N-dibenzyl[D-Pro-10]Dyn A-(1-11)
Indication
Disease Entry ICD 11 Status REF
Discovery agent N.A. Investigative [1]
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 4 Molecular Weight (mw) 1542.9
Logarithm of the Partition Coefficient (xlogp) -0.4
Rotatable Bond Count (rotbonds) 49
Hydrogen Bond Donor Count (hbonddonor) 18
Hydrogen Bond Acceptor Count (hbondacc) 18
Chemical Identifiers
Formula
C77H115N21O13
IUPAC Name
(2S)-6-amino-2-[[(2S)-1-[(2S)-5-(diaminomethylideneamino)-2-[[(2S,3S)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-2-[[(2S)-2-[[2-[[2-[[(2S)-2-(dibenzylamino)-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]pentanoyl]amino]pentanoyl]amino]-3-methylpentanoyl]amino]pentanoyl]pyrrolidine-2-carbonyl]amino]hexanoic acid
Canonical SMILES
CC[C@H](C)[C@@H](C(=O)N[C@@H](CCCN=C(N)N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCCN)C(=O)O)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC2=CC=CC=C2)NC(=O)CNC(=O)CNC(=O)[C@H](CC3=CC=C(C=C3)O)N(CC4=CC=CC=C4)CC5=CC=CC=C5
InChI
InChI=1S/C77H115N21O13/c1-5-49(4)65(72(108)93-57(30-19-39-87-77(83)84)73(109)98-40-20-31-61(98)71(107)94-58(74(110)111)27-15-16-36-78)96-67(103)56(29-18-38-86-76(81)82)91-66(102)55(28-17-37-85-75(79)80)92-68(104)59(41-48(2)3)95-69(105)60(42-50-21-9-6-10-22-50)90-64(101)45-88-63(100)44-89-70(106)62(43-51-32-34-54(99)35-33-51)97(46-52-23-11-7-12-24-52)47-53-25-13-8-14-26-53/h6-14,21-26,32-35,48-49,55-62,65,99H,5,15-20,27-31,36-47,78H2,1-4H3,(H,88,100)(H,89,106)(H,90,101)(H,91,102)(H,92,104)(H,93,108)(H,94,107)(H,95,105)(H,96,103)(H,110,111)(H4,79,80,85)(H4,81,82,86)(H4,83,84,87)/t49-,55-,56-,57-,58-,59-,60-,61-,62-,65-/m0/s1
InChIKey
OHPCANLMUJRLSF-GOWLZWIFSA-N
Cross-matching ID
PubChem CID
44325184
TTD ID
D08VVC

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Opioid receptor kappa (OPRK1) TTQW87Y OPRK_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 kappa (OPRK1) DTT OPRK1 9.17E-01 0.04 0.1
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression Atlas of This Drug

References

1 Synthesis and opioid activity of [D-Pro10]dynorphin A-(1-11) analogues with N-terminal alkyl substitution. J Med Chem. 1997 Aug 15;40(17):2733-9.