Ketcher 03182012532D 1   1.00000     0.00000     0

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M  END
> <ID>
CHEBI:147284

> <NAME>
cinanserin hydrochloride

> <DEFINITION>
The hydrochloride salt of cinanserin. It is an inhibitor of 3C-like proteinase of severe acute respiratory syndrome coronavirus (SARS-Cov) and reduces virus replication in vitro.

> <STAR>
3

> <SYNONYM>
SQ 10643; SQ 10,643; MAPTC; cinanserin HCl

> <IUPAC_NAME>
(2E)-N-(2-{[3-(dimethylamino)propyl]sulfanyl}phenyl)-3-phenylprop-2-enamide hydrochloride

> <FORMULA>
C20H24N2OS.ClH

> <MASS>
376.940

> <MONOISOTOPIC_MASS>
376.13761

> <CHARGE>
0

> <SMILES>
C=1(C=CC=CC1NC(=O)/C=C/C=2C=CC=CC2)SCCCN(C)C.Cl

> <INCHI>
InChI=1S/C20H24N2OS.ClH/c1-22(2)15-8-16-24-19-12-7-6-11-18(19)21-20(23)14-13-17-9-4-3-5-10-17;/h3-7,9-14H,8,15-16H2,1-2H3,(H,21,23);1H/b14-13+;

> <INCHIKEY>
LXGJPDKYMJJWRB-IERUDJENSA-N

> <CAS_REGISTRY_NUMBER>
54-84-2

> <CHEMIDPLUS>
54-84-2

> <KEGG_DRUG_ACCESSION>
D03506

> <PUBMED_CITATION>
14248340; 14328912; 4971651; 5834938

$$$$