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CHEBI:750257 - nepadutant

Default Structure
ChEBI IDCHEBI:750257
ChEBI Namenepadutant
Stars
Last Modified29 June 2026
SubmitterChEMBL
DownloadsMolfile
FormulaC45H58N10O13
Net Charge0
Average Mass947.016
Monoisotopic Mass946.41848
SMILES[H][C@]12CNC(=O)C[C@]([H])(NC(=O)[C@H](CC(=O)N[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3NC(C)=O)NC(=O)[C@H](CC(C)C)NC1=O)C(=O)N[C@@H](Cc1cnc3ccccc13)C(=O)N[C@@H](Cc1ccccc1)C(=O)N2
InChIInChI=1S/C45H58N10O13/c1-21(2)13-27-39(62)53-31(17-35(59)55-45-36(48-22(3)57)38(61)37(60)33(20-56)68-45)43(66)52-30-16-34(58)47-19-32(44(67)49-27)54-40(63)28(14-23-9-5-4-6-10-23)50-41(64)29(51-42(30)65)15-24-18-46-26-12-8-7-11-25(24)26/h4-12,18,21,27-33,36-38,45-46,56,60-61H,13-17,19-20H2,1-3H3,(H,47,58)(H,48,57)(H,49,67)(H,50,64)(H,51,65)(H,52,66)(H,53,62)(H,54,63)(H,55,59)/t27-,28-,29-,30-,31-,32-,33+,36+,37+,38+,45+/m0/s1
InChIKeyNGCNKEZHGRXHNL-WVWQGFTISA-N
Roles Classification
Chemical Role:
Bronsted base  A molecular entity capable of accepting a hydron from a donor (Brønsted acid).
Biological Role:
analgesic  An agent capable of relieving pain without the loss of consciousness or without producing anaesthesia. In addition, analgesic is a role played by a compound which is exhibited by a capability to cause a reduction of pain symptoms.
Application:
analgesic  An agent capable of relieving pain without the loss of consciousness or without producing anaesthesia. In addition, analgesic is a role played by a compound which is exhibited by a capability to cause a reduction of pain symptoms.
ChEBI Ontology
Outgoing Relation(s)
nepadutant (CHEBI:750257) has role analgesic (CHEBI:35480)
nepadutant (CHEBI:750257) is a oligopeptide (CHEBI:25676)
INN  Source
nepadutantWHO MedNet
Citations