General Information of Drug (ID: DM512OP)

Drug Name
Ac-RYYRIK-GGG-K-(NH2)-YAFGYPS-GG
Synonyms CHEMBL414736; Ac-RYYRIK-GGG-K-(NH2)-YAFGYPS-GG
Indication
Disease Entry ICD 11 Status REF
Discovery agent N.A. Investigative [1]
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 5 Molecular Weight (mw) 2138.4
Logarithm of the Partition Coefficient (xlogp) -3.8
Rotatable Bond Count (rotbonds) 66
Hydrogen Bond Donor Count (hbonddonor) 30
Hydrogen Bond Acceptor Count (hbondacc) 29
Chemical Identifiers
Formula
C100H144N28O25
IUPAC Name
(2S)-N-[(2S)-1-[[2-[[2-[[(5S)-5-[[2-[[2-[[2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylpentanoyl]amino]-6-aminohexanoyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]-6-amino-6-oxohexyl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-3-hydroxy-1-oxopropan-2-yl]-1-[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carboxamide
Canonical SMILES
CC[C@H](C)[C@@H](C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)NCC(=O)NCC(=O)N[C@@H](CCCCNC(=O)CNC(=O)CNC(=O)[C@H](CO)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC2=CC=C(C=C2)O)NC(=O)CNC(=O)[C@H](CC3=CC=CC=C3)NC(=O)[C@H](C)NC(=O)[C@H](CC4=CC=C(C=C4)O)N)C(=O)N)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC5=CC=C(C=C5)O)NC(=O)[C@H](CC6=CC=C(C=C6)O)NC(=O)[C@H](CCCN=C(N)N)NC(=O)C
InChI
InChI=1S/C100H144N28O25/c1-5-56(2)85(127-93(148)72(21-14-42-110-100(106)107)121-94(149)74(46-61-25-33-65(132)34-26-61)125-95(150)75(47-62-27-35-66(133)36-28-62)124-92(147)71(118-58(4)130)20-13-41-109-99(104)105)97(152)122-70(19-9-11-39-101)89(144)114-51-81(137)112-50-80(136)113-53-83(139)119-69(86(103)141)18-10-12-40-108-79(135)49-111-82(138)52-115-91(146)77(55-129)126-96(151)78-22-15-43-128(78)98(153)76(48-63-29-37-67(134)38-30-63)120-84(140)54-116-90(145)73(45-59-16-7-6-8-17-59)123-87(142)57(3)117-88(143)68(102)44-60-23-31-64(131)32-24-60/h6-8,16-17,23-38,56-57,68-78,85,129,131-134H,5,9-15,18-22,39-55,101-102H2,1-4H3,(H2,103,141)(H,108,135)(H,111,138)(H,112,137)(H,113,136)(H,114,144)(H,115,146)(H,116,145)(H,117,143)(H,118,130)(H,119,139)(H,120,140)(H,121,149)(H,122,152)(H,123,142)(H,124,147)(H,125,150)(H,126,151)(H,127,148)(H4,104,105,109)(H4,106,107,110)/t56-,57-,68-,69-,70-,71-,72-,73-,74-,75-,76-,77-,78-,85-/m0/s1
InChIKey
JSLWGMSGFRFMOR-GCASCPCBSA-N
Cross-matching ID
PubChem CID
44416159
TTD ID
D0E3RQ

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Nociceptin receptor (OPRL1) TTNT7K8 OPRX_HUMAN Inhibitor [1]
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
Nociceptin receptor (OPRL1) DTT OPRL1 1.75E-01 0.05 0.25
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 Synthesis and receptor binding properties of chimeric peptides containing a mu-opioid receptor ligand and nociceptin/orphanin FQ receptor ligand Ac... Bioorg Med Chem Lett. 2006 Sep 15;16(18):4839-41.