loading...| Preferred Name |
ledipasvir |
|
| Synonyms |
methyl [(2S)-1-{(6S)-6-[4-(9,9-difluoro-7-{2-[(1R,3S,4S)-2-{(2S)-2-[(methoxycarbonyl)amino]-3-methylbutanoyl}-2-azabicyclo[2.2.1]hept-3-yl]-1H-benzimidazol-5-yl}-9H-fluoren-2-yl)-1H-imidazol-2-yl]-5-azaspiro[2.4]hept-5-yl}-3-methyl-1-oxobutan-2-yl]carbamate GS 5885 GS5885 WHO 9796 GS-5885 |
|
| Definitions |
A benzimidazole derivative that is used in combination with sofosbuvir (under the trade name Harvoni) for the treatment of chronic hepatitis C genotype 1 infection. |
|
| ID |
http://purl.obolibrary.org/obo/CHEBI_85089 |
|
| charge |
0 |
|
| database_cross_reference |
PMID:25676581 Drug_Central:4899 PMID:25674516 PMID:25619871 Reaxys:23926149 PMID:25591505 KEGG:D10442 PMID:25627448 PMID:25674658 Wikipedia:Ledipasvir PMID:25706754 PMID:25553890 CAS:1256388-51-8 PMID:25706232 |
|
| definition |
A benzimidazole derivative that is used in combination with sofosbuvir (under the trade name Harvoni) for the treatment of chronic hepatitis C genotype 1 infection. |
|
| formula |
C49H54F2N8O6 |
|
| has role | ||
| has_exact_synonym |
methyl [(2S)-1-{(6S)-6-[4-(9,9-difluoro-7-{2-[(1R,3S,4S)-2-{(2S)-2-[(methoxycarbonyl)amino]-3-methylbutanoyl}-2-azabicyclo[2.2.1]hept-3-yl]-1H-benzimidazol-5-yl}-9H-fluoren-2-yl)-1H-imidazol-2-yl]-5-azaspiro[2.4]hept-5-yl}-3-methyl-1-oxobutan-2-yl]carbamate |
|
| has_obo_namespace |
chebi_ontology |
|
| has_related_synonym |
GS 5885 GS5885 WHO 9796 GS-5885 |
|
| id |
CHEBI:85089 |
|
| in_subset | ||
| inchi |
InChI=1S/C49H54F2N8O6/c1-24(2)39(56-46(62)64-5)44(60)58-23-48(15-16-48)21-38(58)42-52-22-37(55-42)28-9-13-32-31-12-8-26(18-33(31)49(50,51)34(32)19-28)27-10-14-35-36(20-27)54-43(53-35)41-29-7-11-30(17-29)59(41)45(61)40(25(3)4)57-47(63)65-6/h8-10,12-14,18-20,22,24-25,29-30,38-41H,7,11,15-17,21,23H2,1-6H3,(H,52,55)(H,53,54)(H,56,62)(H,57,63)/t29-,30+,38-,39-,40-,41-/m0/s1 |
|
| inchikey |
VRTWBAAJJOHBQU-KMWAZVGDSA-N |
|
| label |
ledipasvir |
|
| mass |
888.99990 |
|
| monoisotopicmass |
888.41344 |
|
| notation |
CHEBI:85089 |
|
| prefLabel |
ledipasvir |
|
| smiles |
COC(=O)N[C@@H](C(C)C)C(=O)N1CC2(CC2)C[C@H]1c1nc(c[nH]1)-c1ccc2-c3ccc(cc3C(F)(F)c2c1)-c1ccc2[nH]c(nc2c1)[C@@H]1[C@H]2CC[C@H](C2)N1C(=O)[C@@H](NC(=O)OC)C(C)C |
|
| treeView |
http://purl.obolibrary.org/obo/CHEBI_46766 http://purl.obolibrary.org/obo/CHEBI_24780 http://purl.obolibrary.org/obo/CHEBI_37143 http://purl.obolibrary.org/obo/CHEBI_35624 http://purl.obolibrary.org/obo/CHEBI_36622 http://purl.obolibrary.org/obo/CHEBI_24059 http://purl.obolibrary.org/obo/CHEBI_23003 http://purl.obolibrary.org/obo/CHEBI_37622 |
|
| subClassOf |
http://purl.obolibrary.org/obo/CHEBI_46766 http://purl.obolibrary.org/obo/CHEBI_24780 http://purl.obolibrary.org/obo/CHEBI_37143 http://purl.obolibrary.org/obo/CHEBI_35624 http://purl.obolibrary.org/obo/CHEBI_36622 http://purl.obolibrary.org/obo/CHEBI_24059 http://purl.obolibrary.org/obo/CHEBI_23003 http://purl.obolibrary.org/obo/CHEBI_37622 |