Drug Information
| Drug General Information | Top | |||
|---|---|---|---|---|
| Drug ID |
D0WI3T
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| Former ID |
DAP000171
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| Drug Name |
Saquinavir
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| Synonyms |
Fortovase; Invirase; ROC; SQV; Saguinavir; Ro 318959; Fortovase (TN); Fortovase(TM); Invirase (TN); Ro 31-8959; Invirase(TM)(monomesylate); Ro-31-8959; Saquinavir (JAN/USP/INN); QNC-ASN-HPH-DIQ-NTB; CIS-N-TERT-BUTYL-DECAHYDRO-2-[2(R)-HYDROXY-4-PHENYL-3(S)-[[N-2-QUINOLYLCARBONYL-L-ASPARAGINYL]AMINO]BUTYL]-(4AS)-ISOQUINOLINE-3(S)-CARBOXAMIDE; (2S)-N-[(2S,3R)-4-[(3S,4aS,8aS)-3-(tert-butylcarbamoyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-3-hydroxy-1-phenylbutan-2-yl]-2-(quinoline-2-carbonylamino)butanediamide; (2s)-N-[(2s,3r)-4-[(2s,3s,4as,8as)-3-(Tert-Butylcarbamoyl)-3,4,4a,5,6,7,8,8a-Octahydro-1h-Isoquinolin-2-Yl]-3-Hydroxy-1-Phenyl-Butan-2-Yl]-2-(Quinolin-2-Ylcarbonylamino)butanediamide
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| Drug Type |
Small molecular drug
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| Indication | Human immunodeficiency virus infection [ICD-11: 1C62; ICD-9: 279.3] | Approved | [1], [2] | |
| Therapeutic Class |
Anti-HIV Agents
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| Company |
Hoffmann-La Roche pharmaceutical company
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| Structure |
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Download2D MOL |
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| Formula |
C38H50N6O5
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| Canonical SMILES |
CC(C)(C)NC(=O)C1CC2CCCCC2CN1CC(C(CC3=CC=CC=C3)NC(=O)C(CC(=O)N)NC(=O)C4=NC5=CC=CC=C5C=C4)O
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| InChI |
1S/C38H50N6O5/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/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)/t26-,27+,30-,31-,32-,33+/m0/s1
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| InChIKey |
QWAXKHKRTORLEM-UGJKXSETSA-N
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| CAS Number |
CAS 127779-20-8
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| PubChem Compound ID | ||||
| PubChem Substance ID |
596481, 830611, 838962, 7847495, 7890157, 7890295, 7980558, 8030420, 10298771, 11467142, 11468262, 11486850, 14790389, 14912870, 24424137, 24424140, 24424146, 24424150, 26706895, 36885127, 46392170, 46394116, 46394117, 47720800, 47869868, 48169598, 48243608, 49666064, 49699303, 49743129, 49743137, 49746604, 50070617, 50105601, 53790242, 56320473, 57403600, 74519778, 85177047, 85788913, 92715215, 93166481, 93167028, 93617413, 93617549, 99453891, 103179606, 104624996, 104829254, 117695825
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| ChEBI ID |
CHEBI:63621
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| ADReCS Drug ID | BADD_D01989 | |||
| SuperDrug ATC ID |
J05AE01
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| SuperDrug CAS ID |
cas=127779208
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| Interaction between the Drug and Microbe | Top | |||
|---|---|---|---|---|
| The Abundace of Studied Microbe(s) Regulated by Drug | ||||
| The Order in the Taxonomic Hierarchy of the following Microbe(s): Bacteroidales | ||||
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Studied Microbe: Bacteroides thetaiotaomicron
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[3] | |||
| Hierarchy | ||||
| Abundance Change | Decrease | |||
| Experiment Method | High-throughput screening | |||
| Description | The abundance of Bacteroides thetaiotaomicron was decreased by Saquinavir mesylate (adjusted p-values: 9.79E-03). | |||
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Studied Microbe: Odoribacter splanchnicus
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|
[3] | |||
| Hierarchy | ||||
| Abundance Change | Decrease | |||
| Experiment Method | High-throughput screening | |||
| Description | The abundance of Odoribacter splanchnicus was decreased by Saquinavir mesylate (adjusted p-values: 3.16E-03). | |||
| The Order in the Taxonomic Hierarchy of the following Microbe(s): Eubacteriales | ||||
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Studied Microbe: Eubacterium rectale
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|
[3] | |||
| Hierarchy | ||||
| Abundance Change | Decrease | |||
| Experiment Method | High-throughput screening | |||
| Description | The abundance of Eubacterium rectale was decreased by Saquinavir mesylate (adjusted p-values: 3.17E-03). | |||
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Studied Microbe: Roseburia hominis
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|
[3] | |||
| Hierarchy | ||||
| Abundance Change | Decrease | |||
| Experiment Method | High-throughput screening | |||
| Description | The abundance of Roseburia hominis was decreased by Saquinavir mesylate (adjusted p-values: 6.03E-03). | |||
| Target and Pathway | Top | |||
|---|---|---|---|---|
| Target(s) | Human immunodeficiency virus Protease (HIV PR) | Target Info | Inhibitor | [4] |
| References | Top | |||
|---|---|---|---|---|
| REF 1 | URL: http://www.guidetopharmacology.org Nucleic Acids Res. 2015 Oct 12. pii: gkv1037. The IUPHAR/BPS Guide to PHARMACOLOGY in 2016: towards curated quantitative interactions between 1300 protein targets and 6000 ligands. (Ligand id: 4813). | |||
| REF 2 | Approved antiretroviral drugs. Antiretroviral Drugs. Company report of AVERT. 2009. | |||
| REF 3 | Extensive impact of non-antibiotic drugs on human gut bacteria. Nature. 2018 Mar 29;555(7698):623-628. | |||
| REF 4 | PL-100, a novel HIV-1 protease inhibitor displaying a high genetic barrier to resistance: an in vitro selection study. J Med Virol. 2008 Dec;80(12):2053-63. | |||
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