Identification
- Generic Name
- (21S)-1AZA-4,4-DIMETHYL-6,19-DIOXA-2,3,7,20-TETRAOXOBICYCLO[19.4.0] PENTACOSANE
- DrugBank Accession Number
- DB08520
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
Structure for (21S)-1AZA-4,4-DIMETHYL-6,19-DIOXA-2,3,7,20-TETRAOXOBICYCLO[19.4.0] PENTACOSANE (DB08520)
- Weight
- Average: 437.5696
Monoisotopic: 437.277737985 - Chemical Formula
- C24H39NO6
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
Reduce drug development failure ratesBuild, train, & validate machine-learning modelswith evidence-based and structured datasets.Build, train, & validate predictive machine-learning models with structured datasets.- Contraindications & Blackbox Warnings
Avoid life-threatening adverse drug eventsImprove clinical decision support with information on contraindications & blackbox warnings, population restrictions, harmful risks, & more.Avoid life-threatening adverse drug events & improve clinical decision support.- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism UPeptidyl-prolyl cis-trans isomerase FKBP1A 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.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 macrolide lactams. These are cyclic polyketides containing both a cyclic amide and a cyclic ester group.
- Kingdom
- Organic compounds
- Super Class
- Phenylpropanoids and polyketides
- Class
- Macrolide lactams
- Sub Class
- Not Available
- Direct Parent
- Macrolide lactams
- Alternative Parents
- Alpha amino acid esters / Macrolactams / Macrolides and analogues / Piperidines / Dicarboxylic acids and derivatives / Hydropyridines / Tertiary carboxylic acid amides / Carboxylic acid esters / Cyclic ketones / Lactams show 7 more
- Substituents
- Aliphatic heteropolycyclic compound / Alpha-amino acid ester / Alpha-amino acid or derivatives / Azacycle / Carbonyl group / Carboxamide group / Carboxylic acid derivative / Carboxylic acid ester / Cyclic ketone / Dicarboxylic acid or derivatives show 18 more
- Molecular Framework
- Aliphatic heteropolycyclic compounds
- External Descriptors
- Not Available
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- Not Available
- CAS number
- Not Available
- InChI Key
- VUCSBBBCFXBFFY-IBGZPJMESA-N
- InChI
- InChI=1S/C24H39NO6/c1-24(2)18-31-20(26)15-10-8-6-4-3-5-7-9-13-17-30-23(29)19-14-11-12-16-25(19)22(28)21(24)27/h19H,3-18H2,1-2H3/t19-/m0/s1
- IUPAC Name
- (24aS)-17,17-dimethyl-docosahydropyrido[2,1-c]1,9-dioxa-4-azacyclohenicosane-1,14,18,19-tetrone
- SMILES
- [H][C@@]12CCCCN1C(=O)C(=O)C(C)(C)COC(=O)CCCCCCCCCCCOC2=O
References
- General References
- Not Available
- External Links
- PubChem Compound
- 445646
- PubChem Substance
- 99444991
- BindingDB
- 50403328
- ChEMBL
- CHEMBL1235837
- ZINC
- ZINC000005963681
- PDBe Ligand
- SB1
- PDB Entries
- 1fki
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 0.00157 mg/mL ALOGPS logP 3.86 ALOGPS logP 5.14 Chemaxon logS -5.4 ALOGPS pKa (Strongest Basic) -2.6 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 4 Chemaxon Hydrogen Donor Count 0 Chemaxon Polar Surface Area 89.98 Å2 Chemaxon Rotatable Bond Count 0 Chemaxon Refractivity 116.68 m3·mol-1 Chemaxon Polarizability 48.73 Å3 Chemaxon Number of Rings 2 Chemaxon Bioavailability 1 Chemaxon Rule of Five No Chemaxon Ghose Filter Yes Chemaxon Veber's Rule No Chemaxon MDDR-like Rule No Chemaxon - Predicted ADMET Features
Property Value Probability Human Intestinal Absorption + 0.8701 Blood Brain Barrier + 0.5966 Caco-2 permeable + 0.5645 P-glycoprotein substrate Substrate 0.5082 P-glycoprotein inhibitor I Non-inhibitor 0.5253 P-glycoprotein inhibitor II Non-inhibitor 0.9834 Renal organic cation transporter Non-inhibitor 0.8217 CYP450 2C9 substrate Non-substrate 0.9119 CYP450 2D6 substrate Non-substrate 0.804 CYP450 3A4 substrate Substrate 0.6985 CYP450 1A2 substrate Non-inhibitor 0.8727 CYP450 2C9 inhibitor Non-inhibitor 0.917 CYP450 2D6 inhibitor Non-inhibitor 0.932 CYP450 2C19 inhibitor Non-inhibitor 0.8684 CYP450 3A4 inhibitor Non-inhibitor 0.9541 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.9789 Ames test Non AMES toxic 0.6047 Carcinogenicity Non-carcinogens 0.8869 Biodegradation Not ready biodegradable 0.9051 Rat acute toxicity 2.0069 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9901 hERG inhibition (predictor II) Non-inhibitor 0.9744
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS Not Available Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS Not Available
Targets
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- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Unknown
- General Function
- Type i transforming growth factor beta receptor binding
- Specific Function
- Keeps in an inactive conformation TGFBR1, the TGF-beta type I serine/threonine kinase receptor, preventing TGF-beta receptor activation in absence of ligand. Recruites SMAD7 to ACVR1B which prevent...
- Gene Name
- FKBP1A
- Uniprot ID
- P62942
- Uniprot Name
- Peptidyl-prolyl cis-trans isomerase FKBP1A
- Molecular Weight
- 11950.665 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 21:32 / Updated at June 12, 2020 16:52