Details of the Drug

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]
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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]

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Molecular Interaction Atlas (MIA)

MIA Detail

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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)

MEA Detail

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.