Details of the Drug

General Information of Drug (ID: DMAHQIV)

Drug Name

Ac-RYYRIK-GGG-K-(NH2)-YRFB-GGGGG

Synonyms

CHEMBL441930; Ac-RYYRIK-GGG-K-(NH2)-YRFB-GGGGG

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)

1848.1

Logarithm of the Partition Coefficient (xlogp)

-5.1

Rotatable Bond Count (rotbonds)

62

Hydrogen Bond Donor Count (hbonddonor)

28

Hydrogen Bond Acceptor Count (hbondacc)

25

Chemical Identifiers

Formula: C85H130N28O19
IUPAC Name: (2S)-6-amino-N-[2-[[2-[[2-[[(2S)-1-amino-6-[[2-[[2-[3-[[(2S)-2-[[(2R)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-phenylpropanoyl]amino]propanoylamino]acetyl]amino]acetyl]amino]-1-oxohexan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylpentanoyl]amino]hexanamide
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)CCNC(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@@H](CCCN=C(N)N)NC(=O)[C@H](CC2=CC=C(C=C2)O)N)C(=O)N)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC3=CC=C(C=C3)O)NC(=O)[C@H](CC4=CC=C(C=C4)O)NC(=O)[C@H](CCCN=C(N)N)N
InChI: InChI=1S/C85H130N28O19/c1-3-49(2)72(113-79(129)62(20-13-38-100-85(94)95)108-80(130)65(43-53-25-31-56(116)32-26-53)112-81(131)64(42-52-23-29-55(115)30-24-52)110-74(124)57(87)16-11-36-98-83(90)91)82(132)109-60(18-7-9-34-86)76(126)105-47-70(121)103-46-69(120)104-48-71(122)106-59(73(89)123)17-8-10-35-96-67(118)44-102-68(119)45-101-66(117)33-39-97-77(127)63(41-50-14-5-4-6-15-50)111-78(128)61(19-12-37-99-84(92)93)107-75(125)58(88)40-51-21-27-54(114)28-22-51/h4-6,14-15,21-32,49,57-65,72,114-116H,3,7-13,16-20,33-48,86-88H2,1-2H3,(H2,89,123)(H,96,118)(H,97,127)(H,101,117)(H,102,119)(H,103,121)(H,104,120)(H,105,126)(H,106,122)(H,107,125)(H,108,130)(H,109,132)(H,110,124)(H,111,128)(H,112,131)(H,113,129)(H4,90,91,98)(H4,92,93,99)(H4,94,95,100)/t49-,57-,58-,59-,60-,61+,62-,63-,64-,65-,72-/m0/s1
InChIKey: FJZYPQNKFGDFEG-NWGZXSTASA-N

Cross-matching ID

PubChem CID: 44416445
TTD ID: D02TPK

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

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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.