N-[(5R,14R)-5-AMINO-5,14-DIMETHYL-4-OXO-3-OXA-18-AZATRICYCLO[15.3.1.1~7,11~]DOCOSA-1(21),7(22),8,10,17,19-HEXAEN-19-YL]-N-METHYLMETHANESULFONAMIDE
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Identification
- Generic Name
- N-[(5R,14R)-5-AMINO-5,14-DIMETHYL-4-OXO-3-OXA-18-AZATRICYCLO[15.3.1.1~7,11~]DOCOSA-1(21),7(22),8,10,17,19-HEXAEN-19-YL]-N-METHYLMETHANESULFONAMIDE
- DrugBank Accession Number
- DB07019
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 459.602
Monoisotopic: 459.219177249 - Chemical Formula
- C24H33N3O4S
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
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- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism UBeta-secretase 1 Not Available Humans - 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 alpha amino acids and derivatives. These are amino acids in which the amino group is attached to the carbon atom immediately adjacent to the carboxylate group (alpha carbon), or a derivative thereof.
- Kingdom
- Organic compounds
- Super Class
- Organic acids and derivatives
- Class
- Carboxylic acids and derivatives
- Sub Class
- Amino acids, peptides, and analogues
- Direct Parent
- Alpha amino acids and derivatives
- Alternative Parents
- Aralkylamines / Pyridines and derivatives / Organosulfonamides / Organic sulfonamides / Benzenoids / Imidolactams / Aminosulfonyl compounds / Heteroaromatic compounds / Carboxylic acid esters / Lactones show 8 more
- Substituents
- Alpha-amino acid or derivatives / Amine / Aminosulfonyl compound / Aralkylamine / Aromatic heteropolycyclic compound / Azacycle / Benzenoid / Carbonyl group / Carboxylic acid ester / Heteroaromatic compound show 21 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
- QWDOKZPZLWNULU-MZNJEOGPSA-N
- InChI
- InChI=1S/C24H33N3O4S/c1-17-8-10-18-6-5-7-19(12-18)15-24(2,25)23(28)31-16-20-13-21(11-9-17)26-22(14-20)27(3)32(4,29)30/h5-7,12-14,17H,8-11,15-16,25H2,1-4H3/t17-,24-/m1/s1
- IUPAC Name
- N-[(5R,14R)-5-amino-5,14-dimethyl-4-oxo-3-oxa-18-azatricyclo[15.3.1.1^{7,11}]docosa-1(21),7,9,11(22),17,19-hexaen-19-yl]-N-methylmethanesulfonamide
- SMILES
- [H][C@@]1(C)CCC2=CC(C[C@@](C)(N)C(=O)OCC3=CC(CC1)=NC(=C3)N(C)S(C)(=O)=O)=CC=C2
References
- General References
- Not Available
- External Links
- PubChem Compound
- 24768527
- PubChem Substance
- 99443490
- ChemSpider
- 25058977
- ZINC
- ZINC000016052369
- PDBe Ligand
- 35A
- PDB Entries
- 2ph8
Clinical Trials
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 0.0017 mg/mL ALOGPS logP 3.57 ALOGPS logP 3.41 Chemaxon logS -5.4 ALOGPS pKa (Strongest Basic) 7.22 Chemaxon Physiological Charge 1 Chemaxon Hydrogen Acceptor Count 5 Chemaxon Hydrogen Donor Count 1 Chemaxon Polar Surface Area 102.59 Å2 Chemaxon Rotatable Bond Count 1 Chemaxon Refractivity 125.16 m3·mol-1 Chemaxon Polarizability 49.71 Å3 Chemaxon Number of Rings 3 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 + 0.9967 Blood Brain Barrier - 0.5351 Caco-2 permeable - 0.5965 P-glycoprotein substrate Non-substrate 0.5427 P-glycoprotein inhibitor I Non-inhibitor 0.6999 P-glycoprotein inhibitor II Non-inhibitor 0.9628 Renal organic cation transporter Non-inhibitor 0.8933 CYP450 2C9 substrate Non-substrate 0.6309 CYP450 2D6 substrate Non-substrate 0.7986 CYP450 3A4 substrate Substrate 0.5591 CYP450 1A2 substrate Non-inhibitor 0.7191 CYP450 2C9 inhibitor Non-inhibitor 0.7347 CYP450 2D6 inhibitor Non-inhibitor 0.8814 CYP450 2C19 inhibitor Non-inhibitor 0.7372 CYP450 3A4 inhibitor Inhibitor 0.55 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.9381 Ames test Non AMES toxic 0.5918 Carcinogenicity Non-carcinogens 0.8652 Biodegradation Not ready biodegradable 0.9657 Rat acute toxicity 2.5498 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9105 hERG inhibition (predictor II) Non-inhibitor 0.7583
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS splash10-001i-0009200000-2f2e1ba5b358ea80c63b Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-01ox-0000900000-14bc254557f2efba58b9 Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-0a4i-1000900000-224fea475eccb68887c8 Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-02tc-0008900000-e3f4f634b43c9861d02c Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-0a6r-6201900000-5b5e8a13878b57b9d22a Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-0gc0-1009000000-bce28bf676c817f255b4 Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-004i-9105000000-bb809546c4125fc5f7b9 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]- 201.541 predictedDeepCCS 1.0 (2019) [M+H]+ 203.93657 predictedDeepCCS 1.0 (2019) [M+Na]+ 209.84908 predictedDeepCCS 1.0 (2019)
Targets
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1. DetailsBeta-secretase 1
- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Unknown
- General Function
- Peptidase activity
- Specific Function
- Responsible for the proteolytic processing of the amyloid precursor protein (APP). Cleaves at the N-terminus of the A-beta peptide sequence, between residues 671 and 672 of APP, leads to the genera...
- Gene Name
- BACE1
- Uniprot ID
- P56817
- Uniprot Name
- Beta-secretase 1
- Molecular Weight
- 55710.28 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 21:18 / Updated at June 12, 2020 16:52