SAQUINAVIR MESYLATE

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Trade Names
Synonyms
Status
Molecule Category Salt-form
UNII UHB9Z3841A
EPA CompTox DTXSID9023835
Parent Compound: SAQUINAVIR

Structure

InChI Key IRHXGOXEBNJUSN-YOXDLBRISA-N
Smiles CC(C)(C)NC(=O)[C@@H]1C[C@@H]2CCCC[C@@H]2CN1C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)c1ccc2ccccc2n1.CS(=O)(=O)O
InChI
InChI=1S/C38H50N6O5.CH4O3S/c1-38(2,3)43-37(49)32-20-26-14-7-8-15-27(26)22-44(32)23-33(45)30(19-24-11-5-4-6-12-24)41-36(48)31(21-34(39)46)42-35(47)29-18-17-25-13-9-10-16-28(25)40-29;1-5(2,3)4/h4-6,9-13,16-18,26-27,30-33,45H,7-8,14-15,19-23H2,1-3H3,(H2,39,46)(H,41,48)(H,42,47)(H,43,49);1H3,(H,2,3,4)/t26-,27+,30-,31-,32-,33+;/m0./s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C39H54N6O8S
Molecular Weight 766.96
AlogP 3.09
Hydrogen Bond Acceptor 7.0
Hydrogen Bond Donor 5.0
Number of Rotational Bond 12.0
Polar Surface Area 166.75
Molecular species NEUTRAL
Aromatic Rings 3.0
Heavy Atoms 49.0

Metabolites Network

visNetwork

Pharmacology

Mechanism of Action Action Reference
Human immunodeficiency virus type 1 protease inhibitor INHIBITOR DailyMed

Cross References

Resources Reference
ChEBI 32121
ChEMBL CHEMBL282042
FDA SRS UHB9Z3841A
KEGG C12560
PubChem 60934
SureChEMBL SCHEMBL42352
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