Details of the Drug

General Information of Drug (ID: DM3K8PT)

Drug Name

Va-RYYRIK-NH2

Synonyms

CHEMBL272084

Indication

Disease Entry	ICD 11	Status	REF
Discovery agent	N.A.	Investigative	[1]
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Drug Type

Small molecular drug

Structure

3D MOL

2D MOL

#Ro5 Violations (Lipinski): 4

Molecular Weight (mw)

965.2

Logarithm of the Partition Coefficient (xlogp)

0.1

Rotatable Bond Count (rotbonds)

33

Hydrogen Bond Donor Count (hbonddonor)

13

Hydrogen Bond Acceptor Count (hbondacc)

11

Chemical Identifiers

Formula: C47H76N14O8
IUPAC Name: (2S)-6-amino-2-[[(2S,3S)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-(diaminomethylideneamino)-2-(pentanoylamino)pentanoyl]amino]-3-phenylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]pentanoyl]amino]-3-methylpentanoyl]amino]hexanamide
Canonical SMILES: CCCCC(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H](CC2=CC=C(C=C2)O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](CCCCN)C(=O)N
InChI: InChI=1S/C47H76N14O8/c1-4-6-19-38(63)56-34(17-12-25-54-46(50)51)41(65)59-36(27-30-14-8-7-9-15-30)44(68)60-37(28-31-20-22-32(62)23-21-31)43(67)58-35(18-13-26-55-47(52)53)42(66)61-39(29(3)5-2)45(69)57-33(40(49)64)16-10-11-24-48/h7-9,14-15,20-23,29,33-37,39,62H,4-6,10-13,16-19,24-28,48H2,1-3H3,(H2,49,64)(H,56,63)(H,57,69)(H,58,67)(H,59,65)(H,60,68)(H,61,66)(H4,50,51,54)(H4,52,53,55)/t29-,33-,34-,35-,36-,37-,39-/m0/s1
InChIKey: JKNVIONDDVKVIP-INYUMPDKSA-N

Cross-matching ID

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

Molecular Interaction Atlas (MIA)

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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

Molecular Expression Atlas (MEA)

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References

1	Designed modification of partial agonist of ORL1 nociceptin receptor for conversion into highly potent antagonist. Bioorg Med Chem. 2008 Mar 1;16(5):2635-44.