Danoprevir
[(1S,4R,6S,7Z,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate
Molecular Identity
Danoprevir
[(1S,4R,6S,7Z,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate
PubChem CID: 11285588
Danoprevir is a keratan 6'-sulfate and an azamacrocycle.
2D Structure
Properties
C35H46FN5O9S
Molecular Formula
731.80
Molecular Weight
g/mol
731.3000
Exact Mass
Da
3.3
XLogP
Drug-like (Lipinski: < 5)
189
TPSA
May have limited oral absorption
3
H-Bond Donors
10
H-Bond Acceptors
1530
Complexity
SMILES
Canonical SMILES
SMILES: CC(C)(C)OC(=O)NC1CCCCCC=CC2CC2(NC(=O)C3CC(CN3C1=O)OC(=O)N4CC5=C(C4)C(=CC=C5)F)C(=O)NS(=O)(=O)C6CC6Isomeric SMILES
SMILES: CC(C)(C)OC(=O)N[C@H]1CCCCC/C=C\[C@@H]2C[C@]2(NC(=O)[C@@H]3C[C@H](CN3C1=O)OC(=O)N4CC5=C(C4)C(=CC=C5)F)C(=O)NS(=O)(=O)C6CC6Synonyms(20)
DANOPREVIR850876-88-9ITMN-191RO5190591ITMN 191RG7227R7227 cpd911Z9PCQ5FR05190591RO-5190591RG 7227ITMN191R-05190591RO5190591-000RG-7227
Data from PubChem (NCBI)
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Drug Network
Trials and conditions connected to Danoprevir
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