(9S,12S)-9-(1-methylethyl)-7,10-dioxo-2-oxa-8,11-diazabicyclo[12.2.2]octadeca-1(16),14,17-triene-12-carboxylic acid
Explore a selection of our essential drug information below, or:
Identification
- Generic Name
- (9S,12S)-9-(1-methylethyl)-7,10-dioxo-2-oxa-8,11-diazabicyclo[12.2.2]octadeca-1(16),14,17-triene-12-carboxylic acid
- DrugBank Accession Number
- DB07679
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
Structure for (9S,12S)-9-(1-methylethyl)-7,10-dioxo-2-oxa-8,11-diazabicyclo[12.2.2]octadeca-1(16),14,17-triene-12-carboxylic acid (DB07679)
- Weight
- Average: 362.4201
Monoisotopic: 362.184171952 - Chemical Formula
- C19H26N2O5
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
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Prevent Adverse Drug Events TodayTap into our Clinical API for life-saving information on contraindications & blackbox warnings, population restrictions, harmful risks, & more.Avoid life-threatening adverse drug events with our Clinical API- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism UGag-Pol polyprotein Not Available HIV-1 - Absorption
Not Available
- Volume of distribution
Not Available
- Protein binding
Not Available
- Metabolism
- Not Available
- Route of elimination
Not Available
- Half-life
Not Available
- Clearance
Not Available
- Adverse Effects
Improve decision support & research outcomesWith structured adverse effects data, including: blackbox warnings, adverse reactions, warning & precautions, & incidence rates. View sample adverse effects data in our new Data Library!Improve decision support & research outcomes with our structured adverse effects data.- Toxicity
Not Available
- Pathways
- Not Available
- Pharmacogenomic Effects/ADRs
- Not Available
Interactions
- Drug Interactions
- This information should not be interpreted without the help of a healthcare provider. If you believe you are experiencing an interaction, contact a healthcare provider immediately. The absence of an interaction does not necessarily mean no interactions exist.Not Available
- Food Interactions
- Not Available
Categories
- Drug Categories
- Not Available
- Chemical TaxonomyProvided by Classyfire
- Description
- This compound belongs to the class of organic compounds known as dipeptides. These are organic compounds containing a sequence of exactly two alpha-amino acids joined by a peptide bond.
- Kingdom
- Organic compounds
- Super Class
- Organic acids and derivatives
- Class
- Carboxylic acids and derivatives
- Sub Class
- Amino acids, peptides, and analogues
- Direct Parent
- Dipeptides
- Alternative Parents
- Macrolactams / Alpha amino acids and derivatives / Alkyl aryl ethers / Benzenoids / Secondary carboxylic acid amides / Lactams / Oxacyclic compounds / Monocarboxylic acids and derivatives / Carboxylic acids / Azacyclic compounds show 5 more
- Substituents
- Alkyl aryl ether / Alpha-amino acid or derivatives / Alpha-dipeptide / Aromatic heteropolycyclic compound / Azacycle / Benzenoid / Carbonyl group / Carboxamide group / Carboxylic acid / Ether show 13 more
- Molecular Framework
- Aromatic heteropolycyclic compounds
- External Descriptors
- Not Available
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- Not Available
- CAS number
- Not Available
- InChI Key
- RRAAROKJUVKWAF-RDJZCZTQSA-N
- InChI
- InChI=1S/C19H26N2O5/c1-12(2)17-18(23)20-15(19(24)25)11-13-6-8-14(9-7-13)26-10-4-3-5-16(22)21-17/h6-9,12,15,17H,3-5,10-11H2,1-2H3,(H,20,23)(H,21,22)(H,24,25)/t15-,17-/m0/s1
- IUPAC Name
- (9S,12S)-7,10-dioxo-9-(propan-2-yl)-2-oxa-8,11-diazabicyclo[12.2.2]octadeca-1(16),14,17-triene-12-carboxylic acid
- SMILES
- [H][C@]1(CC2=CC=C(OCCCCC(=O)N[C@@]([H])(C(C)C)C(=O)N1)C=C2)C(O)=O
References
- General References
- Not Available
- External Links
- PubChem Compound
- 10713671
- PubChem Substance
- 99444150
- ChemSpider
- 8889011
- ZINC
- ZINC000016052655
- PDBe Ligand
- DRS
- PDB Entries
- 3bxs
Clinical Trials
- Clinical Trials
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Pharmacoeconomics
- Manufacturers
- Not Available
- Packagers
- Not Available
- Dosage Forms
- Not Available
- Prices
- Not Available
- Patents
- Not Available
Properties
- State
- Solid
- Experimental Properties
- Not Available
- Predicted Properties
Property Value Source Water Solubility 0.23 mg/mL ALOGPS logP 1.64 ALOGPS logP 1.76 Chemaxon logS -3.2 ALOGPS pKa (Strongest Acidic) 3.79 Chemaxon pKa (Strongest Basic) -1.1 Chemaxon Physiological Charge -1 Chemaxon Hydrogen Acceptor Count 5 Chemaxon Hydrogen Donor Count 3 Chemaxon Polar Surface Area 104.73 Å2 Chemaxon Rotatable Bond Count 2 Chemaxon Refractivity 94.81 m3·mol-1 Chemaxon Polarizability 37.19 Å3 Chemaxon Number of Rings 2 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter Yes Chemaxon Veber's Rule No Chemaxon MDDR-like Rule No Chemaxon - Predicted ADMET Features
Property Value Probability Human Intestinal Absorption + 0.5833 Blood Brain Barrier - 0.9509 Caco-2 permeable - 0.8072 P-glycoprotein substrate Substrate 0.766 P-glycoprotein inhibitor I Non-inhibitor 0.9521 P-glycoprotein inhibitor II Non-inhibitor 1.0 Renal organic cation transporter Non-inhibitor 0.9441 CYP450 2C9 substrate Non-substrate 0.8581 CYP450 2D6 substrate Non-substrate 0.8288 CYP450 3A4 substrate Substrate 0.567 CYP450 1A2 substrate Non-inhibitor 0.9306 CYP450 2C9 inhibitor Non-inhibitor 0.9639 CYP450 2D6 inhibitor Non-inhibitor 0.9426 CYP450 2C19 inhibitor Non-inhibitor 0.8848 CYP450 3A4 inhibitor Non-inhibitor 0.9623 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.992 Ames test Non AMES toxic 0.8734 Carcinogenicity Non-carcinogens 0.949 Biodegradation Ready biodegradable 0.6104 Rat acute toxicity 2.3181 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9851 hERG inhibition (predictor II) Non-inhibitor 0.9307
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS splash10-002f-9015000000-9d8b7d5538a56bb293e5 Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-03di-0009000000-af92e342838996769853 Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-03di-0009000000-e2b14341df4c2f6b8a78 Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-03di-0009000000-a6139aa29e71f86087aa Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-03di-0009000000-f6a0418eaaf77eef445b Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-0ufr-1089000000-3ad2868932831c1e154d Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-0ftb-0096000000-b7266ab6a13819a82211 Predicted 1H NMR Spectrum 1D NMR Not Applicable Predicted 13C NMR Spectrum 1D NMR Not Applicable - Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 185.6119 predictedDeepCCS 1.0 (2019) [M+H]+ 187.96992 predictedDeepCCS 1.0 (2019) [M+Na]+ 194.06305 predictedDeepCCS 1.0 (2019)
Targets
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- Kind
- Protein
- Organism
- HIV-1
- Pharmacological action
- Unknown
- General Function
- Gag-Pol polyprotein Mediates, with Gag polyprotein, the essential events in virion assembly, including binding the plasma membrane, making the protein-protein interactions necessary to create spherical particles, recruiting the viral Env proteins, and packaging the genomic RNA via direct interactions with the RNA packaging sequence (Psi). Gag-Pol polyprotein may regulate its own translation, by the binding genomic RNA in the 5'-UTR. At low concentration, the polyprotein would promote translation, whereas at high concentration, the polyprotein would encapsidate genomic RNA and then shut off translation.
- Specific Function
- aspartic-type endopeptidase activity
- Gene Name
- gag-pol
- Uniprot ID
- P03369
- Uniprot Name
- Gag-Pol polyprotein
- Molecular Weight
- 162014.15 Da
References
- Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. [Article]
Drug created at September 15, 2010 21:24 / Updated at June 12, 2020 16:52