19-(cyclopropylamino)-4,6,7,15-tetrahydro-5H-16,1-(azenometheno)-10,14-(metheno)pyrazolo[4,3-o][1,3,9]triazacyclohexadecin-8(9H)-one
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Identification
- Generic Name
- 19-(cyclopropylamino)-4,6,7,15-tetrahydro-5H-16,1-(azenometheno)-10,14-(metheno)pyrazolo[4,3-o][1,3,9]triazacyclohexadecin-8(9H)-one
- DrugBank Accession Number
- DB08338
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 363.4163
Monoisotopic: 363.180758329 - Chemical Formula
- C19H21N7O
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
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- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism UCasein kinase II subunit alpha 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 macrolactams. These are cyclic amides of amino carboxylic acids, having a 1-azacycloalkan-2-one structure, or analogues having unsaturation or heteroatoms replacing one or more carbon atoms of the ring. They are nitrogen analogues (the a nitrogen atom replacing the o atom of the cyclic carboxylic acid group ) of the naturally occurring macrolides.
- Kingdom
- Organic compounds
- Super Class
- Phenylpropanoids and polyketides
- Class
- Macrolactams
- Sub Class
- Not Available
- Direct Parent
- Macrolactams
- Alternative Parents
- Pyrazolo[1,5-a][1,3,5]triazines / 1,3,5-triazine-2,4-diamines / Secondary alkylarylamines / N-aliphatic s-triazines / 1,3,5-triazines / Benzenoids / Pyrazoles / Heteroaromatic compounds / Secondary carboxylic acid amides / Amino acids and derivatives show 6 more
- Substituents
- 1,3,5-triazine / 2,4-diamine-s-triazine / Amine / Amino acid or derivatives / Amino-1,3,5-triazine / Aminotriazine / Aromatic heteropolycyclic compound / Azacycle / Azole / Benzenoid 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
- HIJNSOUPEZHEMC-UHFFFAOYSA-N
- InChI
- InChI=1S/C19H21N7O/c27-16-7-2-1-4-12-11-20-26-17(12)24-18(25-19(26)23-13-8-9-13)22-15-6-3-5-14(10-15)21-16/h3,5-6,10-11,13H,1-2,4,7-9H2,(H,21,27)(H2,22,23,24,25)
- IUPAC Name
- 18-(cyclopropylamino)-2,8,16,17,19,20-hexaazatetracyclo[12.5.2.1^{3,7}.0^{17,21}]docosa-1(20),3(22),4,6,14(21),15,18-heptaen-9-one
- SMILES
- O=C1CCCCC2=C3N=C(NC4=CC(N1)=CC=C4)N=C(NC1CC1)N3N=C2
References
- General References
- Not Available
- External Links
- PubChem Compound
- 24756824
- PubChem Substance
- 99444809
- ChemSpider
- 23323125
- BindingDB
- 50374663
- ChEMBL
- CHEMBL404508
- ZINC
- ZINC000029129113
- PDBe Ligand
- P04
- PDB Entries
- 3be9
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 0.0208 mg/mL ALOGPS logP 2.62 ALOGPS logP 3.14 Chemaxon logS -4.2 ALOGPS pKa (Strongest Acidic) 11.89 Chemaxon pKa (Strongest Basic) 1.16 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 6 Chemaxon Hydrogen Donor Count 3 Chemaxon Polar Surface Area 96.24 Å2 Chemaxon Rotatable Bond Count 2 Chemaxon Refractivity 115.59 m3·mol-1 Chemaxon Polarizability 38.79 Å3 Chemaxon Number of Rings 5 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 + 1.0 Blood Brain Barrier + 0.9607 Caco-2 permeable - 0.5353 P-glycoprotein substrate Substrate 0.5514 P-glycoprotein inhibitor I Non-inhibitor 0.543 P-glycoprotein inhibitor II Non-inhibitor 0.8894 Renal organic cation transporter Non-inhibitor 0.6859 CYP450 2C9 substrate Non-substrate 0.8183 CYP450 2D6 substrate Non-substrate 0.79 CYP450 3A4 substrate Substrate 0.5863 CYP450 1A2 substrate Inhibitor 0.5423 CYP450 2C9 inhibitor Non-inhibitor 0.7064 CYP450 2D6 inhibitor Non-inhibitor 0.784 CYP450 2C19 inhibitor Non-inhibitor 0.7259 CYP450 3A4 inhibitor Non-inhibitor 0.7306 CYP450 inhibitory promiscuity High CYP Inhibitory Promiscuity 0.6043 Ames test Non AMES toxic 0.6682 Carcinogenicity Non-carcinogens 0.9199 Biodegradation Not ready biodegradable 1.0 Rat acute toxicity 2.4757 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.8755 hERG inhibition (predictor II) Non-inhibitor 0.7907
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS splash10-0006-4009000000-712756ac8fed3a2c361f Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-03di-0009000000-a89190e83b5bfc6db80a Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-0006-0009000000-2012770a0dc1c7e99ace Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-03di-0009000000-8c59dbb2daf63c2ae1c5 Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-0btc-0029000000-801b1483c56a414b377e Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-0a4i-0049000000-88363151703b2f2be305 Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-0udj-2097000000-6dca3fcd3fc7419d6e8c 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]- 191.89192 predictedDeepCCS 1.0 (2019) [M+H]+ 194.24992 predictedDeepCCS 1.0 (2019) [M+Na]+ 201.26128 predictedDeepCCS 1.0 (2019)
Targets
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1. DetailsCasein kinase II subunit alpha
- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Unknown
- General Function
- Protein serine/threonine kinase activity
- Specific Function
- Catalytic subunit of a constitutively active serine/threonine-protein kinase complex that phosphorylates a large number of substrates containing acidic residues C-terminal to the phosphorylated ser...
- Gene Name
- CSNK2A1
- Uniprot ID
- P68400
- Uniprot Name
- Casein kinase II subunit alpha
- Molecular Weight
- 45143.25 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 21:30 / Updated at June 12, 2020 16:52