| Trade Names: | |
| Synonyms: | |
| Status: | Approved (2006) |
| Entry Type: | Small molecule |
| Molecule Category: | Parent |
| ATC: | J05AE10 |
| UNII: | YO603Y8113 |
Structure
| InChI Key | CJBJHOAVZSMMDJ-HEXNFIEUSA-N |
|---|---|
| Smile | |
| InChI |
|
Physicochemical Descriptors
| Property Name | Value |
|---|---|
| Molecular Formula | C27H37N3O7S |
| Molecular Weight | 547.67 |
| AlogP | 2.38 |
| Hydrogen Bond Acceptor | 8.0 |
| Hydrogen Bond Donor | 3.0 |
| Number of Rotational Bond | 11.0 |
| Polar Surface Area | 140.42 |
| Molecular species | NEUTRAL |
| Aromatic Rings | 2.0 |
| Heavy Atoms | 38.0 |
Pharmacology
| Action | Mechanism of Action | Reference |
|---|---|---|
| INHIBITOR | Human immunodeficiency virus type 1 protease inhibitor | FDA |
| Targets | EC50(nM) | IC50(nM) | Kd(nM) | Ki(nM) | Inhibition(%) | |
|---|---|---|---|---|---|---|
|
Auxiliary transport protein
Slow voltage-gated potassium channel accessory protein family
|
- | 50119 | - | - | - | |
|
Enzyme
Protease
Aspartic protease
Aspartic protease AA clan
Aspartic protease A2A subfamily
|
- | 2-370 | 0 | 0-300 | - | |
|
Enzyme
Protease
Cysteine protease
Cysteine protease PAC clan
Cysteine protease C3A subfamily
|
13-112 | 0-4 | 0 | 0-22 | - | |
|
Ion channel
Voltage-gated ion channel
Potassium channels
Voltage-gated potassium channel
|
- | 63096-100000 | - | - | - | |
|
Ion channel
Voltage-gated ion channel
Voltage-gated sodium channel
|
- | 39811-100000 | - | - | - | |
|
Transporter
Primary active transporter
ATP-binding cassette
ABCB subfamily
|
- | 6600-60000 | - | - | - |
Indications
| Mesh Heading | Maximum Phase | Mesh ID | Reference |
|---|---|---|---|
| Pneumonia, Pneumocystis | 3 | D011020 | ClinicalTrials |
| Severe Acute Respiratory Syndrome | 3 | D045169 | ClinicalTrials |
| HIV Infections | 3 | D015658 | ClinicalTrials |
| Infections | 3 | D007239 | ClinicalTrials |
| HIV Infections | 3 | D015658 | ClinicalTrials |
| Acquired Immunodeficiency Syndrome | 3 | D000163 | ClinicalTrials |
| Amyotrophic Lateral Sclerosis | 1 | D000690 | ClinicalTrials |
| Hepatitis C | 1 | D006526 | ClinicalTrials |
| Insulin Resistance | 1 | D007333 | ClinicalTrials |
Related Entries
MCS
Scaffolds
Side Effects from Label
Side Effects (PT)
Cross References
| Resources | Reference |
|---|---|
| CAS NUMBER | 206361-99-1 |
| ChEBI | 367163 |
| ChEMBL | CHEMBL1323 |
| DrugBank | DB01264 |
| DrugCentral | 4143 |
| EPA CompTox | DTXSID0046779 |
| FDA SRS | YO603Y8113 |
| Human Metabolome Database | HMDB0015393 |
| Guide to Pharmacology | 11243 |
| KEGG | D03656 |
| PDB | 017 |
| PharmGKB | PA163522472 |
| PubChem | 213039 |
| SureChEMBL | SCHEMBL118546 |
| ZINC | ZINC000003955219 |
CONTENTS