Synonyms: | |
Status: | Approved (2016) |
Entry Type: | Small molecule |
Molecule Category: | Parent |
ATC: | J05AP11 |
UNII: | 8YE81R1X1J |
InChI Key | RXSARIJMSJWJLZ-CIAYNJNFSA-N |
---|---|
Smile | |
InChI |
|
Property Name | Value |
---|---|
Molecular Formula | C38H52N6O10S |
Molecular Weight | 784.93 |
AlogP | 3.3 |
Hydrogen Bond Acceptor | 11.0 |
Hydrogen Bond Donor | 3.0 |
Number of Rotational Bond | 7.0 |
Polar Surface Area | 195.22 |
Molecular species | ACID |
Aromatic Rings | 2.0 |
Heavy Atoms | 54.0 |
Action | Mechanism of Action | Reference |
---|---|---|
INHIBITOR | Hepatitis C virus serine protease, NS3/NS4A inhibitor | FDA |
Targets | EC50(nM) | IC50(nM) | Kd(nM) | Ki(nM) | Inhibition(%) | |
---|---|---|---|---|---|---|
Enzyme
Protease
Serine protease
Serine protease PA clan
Serine protease S29 family
Serine protease S29 regulatory subfamily
|
- | 0-2 | - | 0 | 99 | |
Enzyme
Protease
Serine protease
Serine protease PA clan
Serine protease S29 family
|
- | 0-2 | - | 0 | 99 | |
Enzyme
Protease
Serine protease
|
- | 0-12 | - | 0 | 99 | |
Unclassified protein
|
- | - | - | 0-12 | - |
Mesh Heading | Maximum Phase | Mesh ID | Reference |
---|---|---|---|
Hepatitis C, Chronic | 4 | D019698 | ClinicalTrials |
Hepatitis C | 3 | D006526 | ClinicalTrials |
Resources | Reference |
---|---|
CAS NUMBER | 1350514-68-9 |
ChEBI | 132975 |
ChEMBL | CHEMBL2063090 |
DrugBank | DB11575 |
DrugCentral | 5081 |
EPA CompTox | DTXSID50159234 |
FDA SRS | 8YE81R1X1J |
PDB | SUE |
PharmGKB | PA166163437 |
PubChem | 71576667 |
SureChEMBL | SCHEMBL2175313 |
ZINC | ZINC000095551509 |
CAS NUMBER | 1350514-68-9 |
ChEMBL | CHEMBL3039533 |
EPA CompTox | DTXSID00159229 |
FDA SRS | 4O2AB118LA |
PubChem | 71576667 |
SureChEMBL | SCHEMBL18259662 |