Details of the Drug Metabolized by Drug-Metabolizing Enzyme (DME)

General Information of Drug (ID: DR3154)
Drug Name
NOCICEPTIN
Synonyms
Nociceptin; Orphanin FQ; Nociceptin/orphanin FQ; 170713-75-4; Orphanin FQ (rat); Orphanin FQ (swine); Orphanin FQ (human); Nociceptin (1-17); UNII-7AYI9N34FF; Orphanin FQ (pig); 7AYI9N34FF; CHEBI:80266; Human nociceptin; L-Glutamine, L-phenylalanylglycylglycyl-L-phenylalanyl-L-threonylglycyl-L-alanyl-L-arginyl-L-lysyl-L-seryl-L-alanyl-L-arginyl-L-lysyl-L-leucyl-L-alanyl-L-asparaginyl-; Nociceptin (human); Nociceptin(1-17)-OH; FGGFTGARKSARKLANQ; Orphaninfq(swine)(9ci); GTPL1681; CHEMBL396460; BDBM50004178; AKOS024458690; nociceptin/orphanin FQ
Indication Headache [ICD11: 8A80-8A84] Phase 1 [1]
Structure
3D MOL 2D MOL
Pharmaceutical Properties Molecular Weight 1809 Topological Polar Surface Area 831
Heavy Atom Count 128 Rotatable Bond Count 64
Hydrogen Bond Donor Count 30 Hydrogen Bond Acceptor Count 27
Cross-matching ID
PubChem CID
16131448
ChEBI ID
CHEBI:80266
CAS Number
170713-75-4
TTD Drug ID
D0W4YO
Formula
C79H129N27O22
Canonical SMILES
C[C@H]([C@@H](C(=O)NCC(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(=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](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(=O)N)C(=O)N[C@@H](CCC(=O)N)C(=O)O)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/C79H129N27O22/c1-41(2)33-54(72(122)95-44(5)66(116)103-56(36-59(84)110)73(123)102-53(77(127)128)27-28-58(83)109)104-70(120)49(23-13-15-29-80)100-69(119)52(26-18-32-90-79(87)88)99-65(115)43(4)96-75(125)57(40-107)105-71(121)50(24-14-16-30-81)101-68(118)51(25-17-31-89-78(85)86)98-64(114)42(3)94-61(112)39-93-76(126)63(45(6)108)106-74(124)55(35-47-21-11-8-12-22-47)97-62(113)38-91-60(111)37-92-67(117)48(82)34-46-19-9-7-10-20-46/h7-12,19-22,41-45,48-57,63,107-108H,13-18,23-40,80-82H2,1-6H3,(H2,83,109)(H2,84,110)(H,91,111)(H,92,117)(H,93,126)(H,94,112)(H,95,122)(H,96,125)(H,97,113)(H,98,114)(H,99,115)(H,100,119)(H,101,118)(H,102,123)(H,103,116)(H,104,120)(H,105,121)(H,106,124)(H,127,128)(H4,85,86,89)(H4,87,88,90)/t42-,43-,44-,45+,48-,49-,50-,51-,52-,53-,54-,55-,56-,57-,63-/m0/s1
InChIKey
PULGYDLMFSFVBL-SMFNREODSA-N
The Metabolic Roadmap of This Drug
The Full List of Drug Metabolites (DM) of This Drug
DM Name DM ID PubChem ID Reaction DM Level REF
Nociceptin (1-13) DM017995 N. A. Unclear - Unclear 1 [3]
Nociceptin (13C17) DM016034
24838443
Unclear - Unclear 1 [4]
Nociceptin (14-17) DM017996 N. A. Unclear - Unclear 1 [3]
Phenylalanine DM014897
6140
Unclear - Unclear 1 [3]
The Full List of Metabolic Reaction (MR) of This Drug
MR ID Reactant Product MR Type DME REF
MR009773 NOCICEPTIN Phenylalanine Unclear - Unclear Unclear [3]
MR009774 NOCICEPTIN Nociceptin (1-13) Unclear - Unclear Unclear [3]
MR009775 NOCICEPTIN Nociceptin (14-17) Unclear - Unclear Unclear [3]
MR009776 NOCICEPTIN Nociceptin (13C17) Unclear - Unclear Unclear [4]
Drug-Metabolizing Enzyme(s) (DME) Metabolizing This Drug
DME Name DME Info Species Uniprot ID EC Number REF
Insulin-degrading enzyme (IDE) DME0494 Homo sapiens
IDE_HUMAN
3.4.24.56
[2]
References
1 ClinicalTrials.gov (NCT01404091) A Study of Nociceptin/Orphanin FQ Peptide Receptor Occupancy in Healthy Subjects. U.S. National Institutes of Health.
2 IDE Degrades Nociceptin/Orphanin FQ through an Insulin Regulated Mechanism
3 Degradation of nociceptin (orphanin FQ) by mouse spinal cord synaptic membranes is triggered by endopeptidase-24.11: an in vitro and in vivo study
4 Effects of nociceptin (13-17) in pain modulation at supraspinal level in mice

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