CHEBI:177442 - Ancriviroc

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This entity has been annotated by a third party. If you would like more information added to this entry, please contact ChEBI via email or GitHub.
ChEBI Name Ancriviroc
ChEBI ID CHEBI:177442
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C28H37BrN4O3
Net Charge 0
Average Mass 557.533
Monoisotopic Mass 556.20490
InChI InChI=1S/C28H37BrN4O3/c1-5-36-30-26(22-6-8-24(29)9-7-22)23-11-15-32(16-12-23)28(4)13-18-31(19-14-28)27(34)25-20(2)10-17-33(35)21(25)3/h6-10,17,23H,5,11-16,18-19H2,1-4H3/b30-26-
InChIKey ZGDKVKUWTCGYOA-BXVZCJGGSA-N
SMILES BrC1=CC=C(\C(=N\OCC)\C2CCN(C3(CCN(CC3)C(=O)C=4C(=[N+]([O-])C=CC4C)C)C)CC2)C=C1
Metabolite of Species Details
Sus scrofa (NCBI:txid9823) Found in sausage (ENVO:00002166). See: MetaboLights Study
Roles Classification
Chemical Role(s): Bronsted acid
A molecular entity capable of donating a hydron to an acceptor (Bronsted base).
(via oxoacid )
View more via ChEBI Ontology
ChEBI Ontology
Outgoing Ancriviroc (CHEBI:177442) is a aromatic carboxylic acid (CHEBI:33859)
Ancriviroc (CHEBI:177442) is a pyridinemonocarboxylic acid (CHEBI:26420)
IUPAC Name
[4-[4-[(E)-C-(4-bromophenyl)-N-ethoxycarbonimidoyl]piperidin-1-yl]-4-methylpiperidin-1-yl]-(2,4-dimethyl-1-oxidopyridin-1-ium-3-yl)methanone
Manual Xrefs Databases
4586461 ChemSpider
D03210 KEGG DRUG
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