Danoprevir sodiumProduct ingredient for Danoprevir

Name
Danoprevir sodium
Drug Entry
Danoprevir

Danoprevir has been used in trials studying the treatment of Hepatitis C, Chronic.

Accession Number
DBSALT002071
Structure
Thumb
Synonyms
Not Available
External IDs
ITMN-191 / R-7227 / R7227 / RO-5190591-001 / RO5190591-001
UNII
217RJI972K
CAS Number
916826-48-7
Weight
Average: 753.82
Monoisotopic: 753.28197167
Chemical Formula
C35H45FN5NaO9S
InChI Key
GXYYUDQAGCVAGJ-HHGSPMIASA-M
InChI
InChI=1S/C35H46FN5O9S.Na/c1-34(2,3)50-32(45)37-27-13-8-6-4-5-7-11-22-17-35(22,31(44)39-51(47,48)24-14-15-24)38-29(42)28-16-23(19-41(28)30(27)43)49-33(46)40-18-21-10-9-12-26(36)25(21)20-40;/h7,9-12,22-24,27-28H,4-6,8,13-20H2,1-3H3,(H3,37,38,39,42,44,45);/q;+1/p-1/b11-7-;/t22-,23-,27+,28+,35-;/m1./s1
IUPAC Name
sodium [(1S,4R,6S,7Z,14S,18R)-14-{[(tert-butoxy)carbonyl]amino}-18-(4-fluoro-2,3-dihydro-1H-isoindole-2-carbonyloxy)-2,15-dioxo-3,16-diazatricyclo[14.3.0.0^{4,6}]nonadec-7-ene-4-carbonyl](cyclopropanesulfonyl)azanide
SMILES
[Na+].CC(C)(C)OC(=O)N[C@H]1CCCCC\C=C/[C@@H]2C[C@]2(NC(=O)[C@@H]2C[C@H](CN2C1=O)OC(=O)N1CC2=CC=CC(F)=C2C1)C(=O)[N-]S(=O)(=O)C1CC1
ChemSpider
28646892
ChEMBL
CHEMBL2146090
Predicted Properties
PropertyValueSource
Water Solubility0.0575 mg/mLALOGPS
logP2.51ALOGPS
logP2.55ChemAxon
logS-4.1ALOGPS
pKa (Strongest Acidic)3.77ChemAxon
pKa (Strongest Basic)-3.5ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count8ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area177.72 Å2ChemAxon
Rotatable Bond Count7ChemAxon
Refractivity181.1 m3·mol-1ChemAxon
Polarizability74.43 Å3ChemAxon
Number of Rings6ChemAxon
Bioavailability1ChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon