SAMATASVIR

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Synonyms
Status
Molecule Category Free-form
UNII 21P699C5FC
EPA CompTox DTXSID70156982

Structure

InChI Key ATOLIHZIXHZSBA-BTSKBWHGSA-N
Smiles COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1nc2cc(-c3csc4c(-c5ccc(-c6c[nH]c([C@@H]7CCCN7C(=O)[C@H](NC(=O)OC)c7ccccc7)n6)cc5)csc34)ccc2[nH]1)C(C)C
InChI
InChI=1S/C47H48N8O6S2/c1-26(2)38(52-46(58)60-3)44(56)55-21-9-13-37(55)43-49-33-19-18-30(22-34(33)50-43)32-25-63-40-31(24-62-41(32)40)27-14-16-28(17-15-27)35-23-48-42(51-35)36-12-8-20-54(36)45(57)39(53-47(59)61-4)29-10-6-5-7-11-29/h5-7,10-11,14-19,22-26,36-39H,8-9,12-13,20-21H2,1-4H3,(H,48,51)(H,49,50)(H,52,58)(H,53,59)/t36-,37-,38-,39+/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C47H48N8O6S2
Molecular Weight 885.08
AlogP 9.37
Hydrogen Bond Acceptor 10.0
Hydrogen Bond Donor 4.0
Number of Rotational Bond 11.0
Polar Surface Area 174.64
Molecular species NEUTRAL
Aromatic Rings 7.0
Heavy Atoms 63.0

Pharmacology

Mechanism of Action Action Reference
Nonstructural protein 5A inhibitor INHIBITOR PubMed

Related Entries

Cross References

Resources Reference
ChEMBL CHEMBL3039519
DrugBank DB12660
FDA SRS 21P699C5FC
PubChem 58310140
SureChEMBL SCHEMBL18873457
ZINC ZINC000150588806
CONTENTS