Structure

InChI Key JYLMWUZJMRNMDA-SPRBZRACSA-N
Smile COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1nc(-c2ccc3cc(-c4ccc5[nH]c([C@@H]6CCCN6C(=O)[C@@H](NC(=O)OC)C(C)C)nc5c4)ccc3c2)c[nH]1)C(C)C.Cl.Cl
InChI
InChI=1S/C42H50N8O6.2ClH/c1-23(2)35(47-41(53)55-5)39(51)49-17-7-9-33(49)37-43-22-32(46-37)29-14-13-25-19-26(11-12-27(25)20-29)28-15-16-30-31(21-28)45-38(44-30)34-10-8-18-50(34)40(52)36(24(3)4)48-42(54)56-6;;/h11-16,19-24,33-36H,7-10,17-18H2,1-6H3,(H,43,46)(H,44,45)(H,47,53)(H,48,54);2*1H/t33-,34-,35-,36-;;/m0../s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C42H52Cl2N8O6
Molecular Weight 835.83
AlogP 6.86
Hydrogen Bond Acceptor 8.0
Hydrogen Bond Donor 4.0
Number of Rotational Bond 10.0
Polar Surface Area 174.64
Molecular species NEUTRAL
Aromatic Rings 5.0
Heavy Atoms 56.0

Indications

Mesh Heading Maximum Phase Mesh ID Reference
Hepatitis C, Chronic 2 D019698 ClinicalTrials

Related Entries

Scaffolds

Parent

Cross References

Resources Reference
ChEMBL CHEMBL3545312
FDA SRS HWN7376681
PubChem 71665718