Details of the Drug

General Information of Drug (ID: DMPX642)

• Drug Name: 2,2-diMeBut-RYYRIK-NH2
• Synonyms: CHEMBL403588

Indication

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

• Drug Type: Small molecular drug
• #Ro5 Violations (Lipinski): 4:
  Molecular Weight (mw); 979.2
  Logarithm of the Partition Coefficient (xlogp); 0.9
  Rotatable Bond Count (rotbonds); 32
  Hydrogen Bond Donor Count (hbonddonor); 13
  Hydrogen Bond Acceptor Count (hbondacc); 11
• Chemical Identifiers:
  Formula: C48H78N14O8
  IUPAC Name: (2S)-6-amino-2-[[(2S,3S)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-(diaminomethylideneamino)-2-(2,2-dimethylbutanoylamino)pentanoyl]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)C(C)(C)CC
  InChI: InChI=1S/C48H78N14O8/c1-6-29(3)38(44(69)57-33(39(50)64)17-11-12-24-49)62-41(66)34(18-13-25-55-46(51)52)58-42(67)37(28-31-20-22-32(63)23-21-31)60-43(68)36(27-30-15-9-8-10-16-30)59-40(65)35(19-14-26-56-47(53)54)61-45(70)48(4,5)7-2/h8-10,15-16,20-23,29,33-38,63H,6-7,11-14,17-19,24-28,49H2,1-5H3,(H2,50,64)(H,57,69)(H,58,67)(H,59,65)(H,60,68)(H,61,70)(H,62,66)(H4,51,52,55)(H4,53,54,56)/t29-,33-,34-,35-,36-,37-,38-/m0/s1
  InChIKey: JOZALXQUIMQHHA-AVTNSMPVSA-N
• Cross-matching ID:
  PubChem CID: 44456216
  TTD ID: D02WBU

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]

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

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.