General Information of Drug (ID: DMDZTU3)

Drug Name
2-MePen-RYYRIK-NH2
Synonyms CHEMBL437601
Indication
Disease Entry ICD 11 Status REF
Discovery agent N.A. Investigative [1]
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 4 Molecular Weight (mw) 979.2
Logarithm of the Partition Coefficient (xlogp) 0.7
Rotatable Bond Count (rotbonds) 33
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-methylpentanoylamino)pentanoyl]amino]-3-phenylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]pentanoyl]amino]-3-methylpentanoyl]amino]hexanamide
Canonical SMILES
CCCC(C)C(=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/C48H78N14O8/c1-5-14-30(4)41(65)58-35(18-12-25-55-47(51)52)42(66)60-37(27-31-15-8-7-9-16-31)45(69)61-38(28-32-20-22-33(63)23-21-32)44(68)59-36(19-13-26-56-48(53)54)43(67)62-39(29(3)6-2)46(70)57-34(40(50)64)17-10-11-24-49/h7-9,15-16,20-23,29-30,34-39,63H,5-6,10-14,17-19,24-28,49H2,1-4H3,(H2,50,64)(H,57,70)(H,58,65)(H,59,68)(H,60,66)(H,61,69)(H,62,67)(H4,51,52,55)(H4,53,54,56)/t29-,30?,34-,35-,36-,37-,38-,39-/m0/s1
InChIKey
TYNKFZNKNQQZMB-GUICQBDJSA-N
Cross-matching ID
PubChem CID
44456298
TTD ID
D03BVN

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 Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

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) Jump to Detail Molecular Expression Atlas of This Drug

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.