Details of the Drug

General Information of Drug (ID: DMCGVAB)

Drug Name
N/OFQ-(1-13)-NH2
Synonyms
RHMALYOXPBRJBG-CGUXNFSNSA-N; nociceptin(1-13)NH2; CHEMBL384755; 178064-02-3; OFQ/N; FGGFTGARKSARK; nociceptin(1-13)-NH2; Nociceptin (1-13)NH2; orphanin FQ(1-13)NH2; Demethyl-AMPA; nociceptin/orphanin FQ(1-13)NH2; Nociceptin Orphanin FQ1-13-NH2; H-FGGFTGARKSARK-NH2; AC1O44IO; GTPL1682; BDBM85822; N/OFQ(1-13)NH2; NC(1-13)NH2; Nociceptin analogueNC(1-13)-NH2; BDBM50106479; OFQ/N (1-11); AKOS024456547; NCGC00167157-01; nociceptin(1-13)NH2
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): 5 Molecular Weight (mw) 1381.6
Logarithm of the Partition Coefficient (xlogp) -7
Rotatable Bond Count (rotbonds) 47
Hydrogen Bond Donor Count (hbonddonor) 22
Hydrogen Bond Acceptor Count (hbondacc) 20
Chemical Identifiers
Formula
C61H100N22O15
IUPAC Name
(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S,3R)-2-[[(2S)-2-[[2-[[2-[[(2S)-2-amino-3-phenylpropanoyl]amino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-3-hydroxybutanoyl]amino]acetyl]amino]propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]hexanoyl]amino]-3-hydroxypropanoyl]amino]propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]hexanamide
Canonical SMILES
C[C@H]([C@@H](C(=O)NCC(=O)N[C@@H](C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCCN)C(=O)N)NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)CNC(=O)CNC(=O)[C@H](CC2=CC=CC=C2)N)O
InChI
InChI=1S/C61H100N22O15/c1-34(75-47(87)32-74-59(98)49(36(3)85)83-57(96)44(29-38-18-8-5-9-19-38)77-48(88)31-72-46(86)30-73-53(92)39(64)28-37-16-6-4-7-17-37)51(90)79-43(23-15-27-71-61(68)69)55(94)81-41(21-11-13-25-63)56(95)82-45(33-84)58(97)76-35(2)52(91)80-42(22-14-26-70-60(66)67)54(93)78-40(50(65)89)20-10-12-24-62/h4-9,16-19,34-36,39-45,49,84-85H,10-15,20-33,62-64H2,1-3H3,(H2,65,89)(H,72,86)(H,73,92)(H,74,98)(H,75,87)(H,76,97)(H,77,88)(H,78,93)(H,79,90)(H,80,91)(H,81,94)(H,82,95)(H,83,96)(H4,66,67,70)(H4,68,69,71)/t34-,35-,36+,39-,40-,41-,42-,43-,44-,45-,49-/m0/s1
InChIKey
RHMALYOXPBRJBG-CGUXNFSNSA-N
Cross-matching ID
PubChem CID
6324645
ChEBI ID
CHEMBL384755
TTD ID
D0Y4EW
Drug-Molecule Activity Atlas (DMA)NEW Click to Jump to the Detailed DMA Information of This Drug

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Nociceptin receptor (OPRL1) TTNT7K8 OPRX_HUMAN Agonist [2]
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 URL: http://www.guidetopharmacology.org Nucleic Acids Res. 2015 Oct 12. pii: gkv1037. The IUPHAR/BPS Guide to PHARMACOLOGY in 2016: towards curated quantitative interactions between 1300 protein targets and 6000 ligands. (Ligand id: 1682).
2 Address and message sequences for the nociceptin receptor: a structure-activity study of nociceptin-(1-13)-peptide amide. J Med Chem. 1997 Jun 6;40(12):1789-93.