Structure

InChI Key NQHXCOAXSHGTIA-SKXNDZRYSA-N
Smile CS(=O)(=O)O.Cc1c(O)cccc1C(=O)N[C@@H](CSc1ccccc1)[C@H](O)CN1C[C@H]2CCCC[C@H]2C[C@H]1C(=O)NC(C)(C)C
InChI
InChI=1S/C32H45N3O4S.CH4O3S/c1-21-25(15-10-16-28(21)36)30(38)33-26(20-40-24-13-6-5-7-14-24)29(37)19-35-18-23-12-9-8-11-22(23)17-27(35)31(39)34-32(2,3)4;1-5(2,3)4/h5-7,10,13-16,22-23,26-27,29,36-37H,8-9,11-12,17-20H2,1-4H3,(H,33,38)(H,34,39);1H3,(H,2,3,4)/t22-,23+,26-,27-,29+;/m0./s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C33H49N3O7S2
Molecular Weight 663.9
AlogP 4.75
Hydrogen Bond Acceptor 6.0
Hydrogen Bond Donor 4.0
Number of Rotational Bond 9.0
Polar Surface Area 101.9
Molecular species NEUTRAL
Aromatic Rings 2.0
Heavy Atoms 40.0

Pharmacology

Action Mechanism of Action Reference
INHIBITOR Human immunodeficiency virus type 1 protease inhibitor DailyMed
Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enzyme Protease Aspartic protease Aspartic protease AA clan Aspartic protease A2A subfamily
- - - 2 -

Indications

Mesh Heading Maximum Phase Mesh ID Reference
AIDS-Associated Nephropathy 3 D016263 ClinicalTrials
Sarcoma, Kaposi 2 D012514 ClinicalTrials
Sarcoma 2 D012509 ClinicalTrials
Multiple Myeloma 1 D009101 ClinicalTrials
Neoplasms 1 D009369 ClinicalTrials
Liposarcoma 1 D008080 ClinicalTrials
Central Nervous System Neoplasms 1 D016543 ClinicalTrials
Lung Neoplasms 1 D008175 ClinicalTrials

Related Entries

Parent

Adverse Reactions

System Organ Classification (SOC)
Relative Frequency (%)
Nervous system disorders
12.43
Injury, poisoning and procedural complications
11.54
Congenital, familial and genetic disorders
11.24
Eye disorders
11.24
Pregnancy, puerperium and perinatal conditions
10.95
Metabolism and nutrition disorders
6.8
General disorders and administration site conditions
5.62
Gastrointestinal disorders
3.55
Renal and urinary disorders
3.25
Musculoskeletal and connective tissue disorders
2.96
Skin and subcutaneous tissue disorders
2.66
Investigations
2.37
Cardiac disorders
2.07
Hepatobiliary disorders
2.07

Cross References

Resources Reference
ChEBI 7497
ChEMBL CHEMBL1205
EPA CompTox DTXSID2033736
FDA SRS 98D603VP8V
KEGG C08091
PDB 1UN
PubChem 64142
SureChEMBL SCHEMBL40942
ZINC ZINC03833846