INDINAVIR SULFATE

Search structure
Trade Names:
Synonyms:
Status: Approved (1996)
Entry Type: Small molecule
Molecule Category: Salt
UNII: 771H53976Q
Parent Compound: INDINAVIR

Structure
InChI Key NUBQKPWHXMGDLP-BDEHJDMKSA-N
Smile CC(C)(C)NC(=O)[C@@H]1CN(Cc2cccnc2)CCN1C[C@@H](O)C[C@@H](Cc1ccccc1)C(=O)N[C@H]1c2ccccc2C[C@H]1O.O=S(=O)(O)O
InChI
InChI=1S/C36H47N5O4.H2O4S/c1-36(2,3)39-35(45)31-24-40(22-26-12-9-15-37-21-26)16-17-41(31)23-29(42)19-28(18-25-10-5-4-6-11-25)34(44)38-33-30-14-8-7-13-27(30)20-32(33)43;1-5(2,3)4/h4-15,21,28-29,31-33,42-43H,16-20,22-24H2,1-3H3,(H,38,44)(H,39,45);(H2,1,2,3,4)/t28-,29+,31+,32-,33+;/m1./s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C36H49N5O8S
Molecular Weight 711.88
AlogP 2.87
Hydrogen Bond Acceptor 7.0
Hydrogen Bond Donor 4.0
Number of Rotational Bond 11.0
Polar Surface Area 118.03
Molecular species NEUTRAL
Aromatic Rings 3.0
Heavy Atoms 45.0

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
- 0 - - -
Transcription factor Nuclear receptor Nuclear hormone receptor subfamily 1 Nuclear hormone receptor subfamily 1 group I Nuclear hormone receptor subfamily 1 group I member 2
14100-15800 - - - -

Indications

Mesh Heading Maximum Phase Mesh ID Reference
Neoplasms 2 D009369 ClinicalTrials
Sarcoma, Ewing 2 D012512 ClinicalTrials
Sarcoma 2 D012509 ClinicalTrials
Mycobacterium avium-intracellulare Infection 2 D015270 ClinicalTrials
Rhabdomyosarcoma 2 D012208 ClinicalTrials
Hypertension 1 D006973 ClinicalTrials

Related Entries

Scaffolds

Parent

Adverse Reactions

SOC By Demographic Distribution
System Organ Classification (SOC)
Relative Frequency (%)
General disorders and administration site conditions
11.24
Pregnancy, puerperium and perinatal conditions
10.11
Renal and urinary disorders
9.55
Injury, poisoning and procedural complications
7.3
Gastrointestinal disorders
5.62
Infections and infestations
5.62
Investigations
5.62
Metabolism and nutrition disorders
5.62
Skin and subcutaneous tissue disorders
5.34
Nervous system disorders
4.49
Vascular disorders
3.93
Psychiatric disorders
3.65
Cardiac disorders
3.37
Congenital, familial and genetic disorders
3.37
Blood and lymphatic system disorders
2.53
Respiratory, thoracic and mediastinal disorders
2.53

Cross References

Resources Reference
ChEBI 5899
ChEMBL CHEMBL1735
EPA CompTox DTXSID1044221
FDA SRS 771H53976Q
KEGG C08089
PDB MK1
PubChem 5462355
SureChEMBL SCHEMBL41040
ZINC ZINC22448696
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