(21S)-1AZA-4,4-DIMETHYL-6,19-DIOXA-2,3,7,20-TETRAOXOBICYCLO[19.4.0] PENTACOSANE

Identification

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Name
(21S)-1AZA-4,4-DIMETHYL-6,19-DIOXA-2,3,7,20-TETRAOXOBICYCLO[19.4.0] PENTACOSANE
Accession Number
DB08520
Type
Small Molecule
Groups
Experimental
Description
Not Available
Structure
Thumb
Synonyms
Not Available
Categories
Not Available
UNII
Not Available
CAS number
Not Available
Weight
Average: 437.5696
Monoisotopic: 437.277737985
Chemical Formula
C24H39NO6
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

Pharmacology

Indication
Not Available
Pharmacodynamics
Not Available
Mechanism of action
TargetActionsOrganism
UPeptidyl-prolyl cis-trans isomerase FKBP1ANot AvailableHumans
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
Toxicity
Not Available
Affected organisms
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

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

Clinical Trials
Not Available

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
PropertyValueSource
Water Solubility0.00157 mg/mLALOGPS
logP3.86ALOGPS
logP5.14ChemAxon
logS-5.4ALOGPS
pKa (Strongest Basic)-2.6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area89.98 Å2ChemAxon
Rotatable Bond Count0ChemAxon
Refractivity116.68 m3·mol-1ChemAxon
Polarizability48.74 Å3ChemAxon
Number of Rings2ChemAxon
Bioavailability1ChemAxon
Rule of FiveNoChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted ADMET features
PropertyValueProbability
Human Intestinal Absorption+0.8701
Blood Brain Barrier+0.5966
Caco-2 permeable+0.5645
P-glycoprotein substrateSubstrate0.5082
P-glycoprotein inhibitor INon-inhibitor0.5253
P-glycoprotein inhibitor IINon-inhibitor0.9834
Renal organic cation transporterNon-inhibitor0.8217
CYP450 2C9 substrateNon-substrate0.9119
CYP450 2D6 substrateNon-substrate0.804
CYP450 3A4 substrateSubstrate0.6985
CYP450 1A2 substrateNon-inhibitor0.8727
CYP450 2C9 inhibitorNon-inhibitor0.917
CYP450 2D6 inhibitorNon-inhibitor0.932
CYP450 2C19 inhibitorNon-inhibitor0.8684
CYP450 3A4 inhibitorNon-inhibitor0.9541
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.9789
Ames testNon AMES toxic0.6047
CarcinogenicityNon-carcinogens0.8869
BiodegradationNot ready biodegradable0.9051
Rat acute toxicity2.0069 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9901
hERG inhibition (predictor II)Non-inhibitor0.9744
ADMET data is predicted using admetSAR, a free tool for evaluating chemical ADMET properties. (23092397)

Spectra

Mass Spec (NIST)
Not Available
Spectra
SpectrumSpectrum TypeSplash Key
Predicted GC-MS Spectrum - GC-MSPredicted GC-MSNot Available
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSNot Available

Taxonomy

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
Macrolide lactam / Alpha-amino acid ester / Macrolactam / Macrolide / Alpha-amino acid or derivatives / Dicarboxylic acid or derivatives / Hydropyridine / Piperidine / Tertiary carboxylic acid amide / Cyclic ketone
show 18 more
Molecular Framework
Aliphatic heteropolycyclic compounds
External Descriptors
Not Available

Targets

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
  1. 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. [PubMed:10592235]

Drug created on September 15, 2010 15:32 / Updated on February 06, 2020 12:47