Details of the Drug

General Information of Drug (ID: DMVBGAT)

Drug Name

For-RYYRIK-NH2

Synonyms

CHEMBL271478

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)

909.1

Logarithm of the Partition Coefficient (xlogp)

-1.3

Rotatable Bond Count (rotbonds)

30

Hydrogen Bond Donor Count (hbonddonor)

13

Hydrogen Bond Acceptor Count (hbondacc)

11

Chemical Identifiers

Formula: C43H68N14O8
IUPAC Name: (2S)-6-amino-2-[[(2S,3S)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-(diaminomethylideneamino)-2-formamidopentanoyl]amino]-3-phenylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]pentanoyl]amino]-3-methylpentanoyl]amino]hexanamide
Canonical SMILES: CC[C@H](C)[C@@H](C(=O)N[C@@H](CCCCN)C(=O)N)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC1=CC=C(C=C1)O)NC(=O)[C@H](CC2=CC=CC=C2)NC(=O)[C@H](CCCN=C(N)N)NC=O
InChI: InChI=1S/C43H68N14O8/c1-3-26(2)35(41(65)53-30(36(45)60)13-7-8-20-44)57-38(62)32(15-10-22-51-43(48)49)54-39(63)34(24-28-16-18-29(59)19-17-28)56-40(64)33(23-27-11-5-4-6-12-27)55-37(61)31(52-25-58)14-9-21-50-42(46)47/h4-6,11-12,16-19,25-26,30-35,59H,3,7-10,13-15,20-24,44H2,1-2H3,(H2,45,60)(H,52,58)(H,53,65)(H,54,63)(H,55,61)(H,56,64)(H,57,62)(H4,46,47,50)(H4,48,49,51)/t26-,30-,31-,32-,33-,34-,35-/m0/s1
InChIKey: ZABHXVCIKRRWGE-OLPQHFNPSA-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.