SAQUINAVIR MESYLATE

Search structure
Trade Names:
Synonyms:
Status: Approved (1995)
Entry Type: Small molecule
Molecule Category: Salt
UNII: UHB9Z3841A
Parent Compound: SAQUINAVIR

Structure
InChI Key IRHXGOXEBNJUSN-YOXDLBRISA-N
Smile 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

Pharmacology

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

Metabolites

visNetwork

Indications

Mesh Heading Maximum Phase Mesh ID Reference
HIV Infections 3 D015658 ClinicalTrials
Sarcoma 2 D012509 ClinicalTrials

Related Entries

Scaffolds

Parent

Adverse Reactions

SOC By Demographic Distribution
System Organ Classification (SOC)
Relative Frequency (%)
Nervous system disorders
9.67
Injury, poisoning and procedural complications
8.96
Eye disorders
8.08
Metabolism and nutrition disorders
7.21
General disorders and administration site conditions
6.85
Pregnancy, puerperium and perinatal conditions
6.68
Infections and infestations
6.5
Gastrointestinal disorders
5.98
Congenital, familial and genetic disorders
4.39
Hepatobiliary disorders
4.22
Investigations
3.87
Skin and subcutaneous tissue disorders
3.87
Vascular disorders
3.34
Respiratory, thoracic and mediastinal disorders
3.16
Blood and lymphatic system disorders
2.99
Cardiac disorders
2.99
Renal and urinary disorders
2.64
Immune system disorders
2.28

Cross References

Resources Reference
ChEBI 32121
ChEMBL CHEMBL282042
EPA CompTox DTXSID9023835
FDA SRS UHB9Z3841A
KEGG C12560
PubChem 60934
SureChEMBL SCHEMBL42352
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