GS-9451
trans-(1R,2R)-1-[[(2S,4R)-1-[(2S)-2-[[(1R,5S)-3-bicyclo[3.1.0]hexanyl]oxycarbonylamino]-3,3-dimethylbutanoyl]-4-[8-chloro-7-(2-morpholin-4-ylethoxy)-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxypyrrolidine-2-carbonyl]amino]-2-ethylcyclopropane-1-carboxylic acid
Molecular Identity
GS-9451
trans-(1R,2R)-1-[[(2S,4R)-1-[(2S)-2-[[(1R,5S)-3-bicyclo[3.1.0]hexanyl]oxycarbonylamino]-3,3-dimethylbutanoyl]-4-[8-chloro-7-(2-morpholin-4-ylethoxy)-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxypyrrolidine-2-carbonyl]amino]-2-ethylcyclopropane-1-carboxylic acid
PubChem CID: 25167947
2D Structure
Properties
C45H60ClN7O9S
Molecular Formula
910.50
Molecular Weight
g/mol
909.3862
Exact Mass
Da
4.7
XLogP
Drug-like (Lipinski: < 5)
222
TPSA
May have limited oral absorption
4
H-Bond Donors
14
H-Bond Acceptors
1650
Complexity
SMILES
Canonical SMILES
SMILES: CCC1CC1(C(=O)O)NC(=O)C2CC(CN2C(=O)C(C(C)(C)C)NC(=O)OC3CC4CC4C3)OC5=CC(=NC6=C5C=CC(=C6Cl)OCCN7CCOCC7)C8=CSC(=N8)NC(C)CIsomeric SMILES
SMILES: CC[C@@H]1C[C@@]1(C(=O)O)NC(=O)[C@@H]2C[C@H](CN2C(=O)[C@H](C(C)(C)C)NC(=O)OC3C[C@H]4C[C@H]4C3)OC5=CC(=NC6=C5C=CC(=C6Cl)OCCN7CCOCC7)C8=CSC(=N8)NC(C)CSynonyms(20)
GS-9451RefChem:144492Vedroprevir1098189-15-1KGD958X2B9CHEMBL2013174(1R,2R)-1-[[(2S,4R)-1-[(2S)-2-[[(1R,5S)-3-bicyclo[3.1.0]hexanyl]oxycarbonylamino]-3,3-dimethylbutanoyl]-4-[8-chloro-7-(2-morpholin-4-ylethoxy)-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxypyrrolidine-2-carbonyl]amino]-2-ethylcyclopropane-1-carboxylic acidVedroprevir [USAN]Vedroprevir [USAN:INN]GS 9451UNII-KGD958X2B91310824-24-8GS9451VEDROPREVIR [INN]Vedroprevir (USAN/INN)
Data from PubChem (NCBI)
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Drug Network
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