Variolin B
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Identification
- Generic Name
- Variolin B
- DrugBank Accession Number
- DB08694
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 293.2834
Monoisotopic: 293.102508009 - Chemical Formula
- C14H11N7O
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
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- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism UCyclin-dependent kinase 2 Not Available Humans UCyclin-A2 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
- Chemical TaxonomyProvided by Classyfire
- Description
- This compound belongs to the class of organic compounds known as pyrrolopyridines. These are compounds containing a pyrrolopyridine moiety, which consists of a pyrrole ring fused to a pyridine. Pyrrole is 5-membered ring consisting of four carbon atoms and one nitrogen atom. Pyridine is a 6-membered ring consisting of five carbon atoms and one nitrogen center.
- Kingdom
- Organic compounds
- Super Class
- Organoheterocyclic compounds
- Class
- Pyrrolopyridines
- Sub Class
- Not Available
- Direct Parent
- Pyrrolopyridines
- Alternative Parents
- Hydroxypyridines / Aminopyrimidines and derivatives / Substituted pyrroles / Heteroaromatic compounds / Azacyclic compounds / Primary amines / Organopnictogen compounds / Organooxygen compounds / Hydrocarbon derivatives
- Substituents
- Amine / Aminopyrimidine / Aromatic heteropolycyclic compound / Azacycle / Heteroaromatic compound / Hydrocarbon derivative / Hydroxypyridine / Organic nitrogen compound / Organic oxygen compound / Organonitrogen compound
- Molecular Framework
- Aromatic heteropolycyclic compounds
- External Descriptors
- Not Available
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- Not Available
- CAS number
- Not Available
- InChI Key
- RTHKPHCVZVYDFN-UHFFFAOYSA-N
- InChI
- InChI=1S/C14H11N7O/c15-13-18-4-1-7(20-13)10-8-2-5-19-14(16)21(8)12-11(10)9(22)3-6-17-12/h1-6H,(H2,16,19)(H,17,22)(H2,15,18,20)
- IUPAC Name
- 13-amino-8-(2-aminopyrimidin-4-yl)-1,3,12-triazatricyclo[7.4.0.0^{2,7}]trideca-2,4,6,8,10,12-hexaen-6-ol
- SMILES
- NC1=NC=CC(=N1)C1=C2C=CN=C(N)N2C2=NC=CC(O)=C12
References
- General References
- Not Available
- External Links
- PubChem Compound
- 9817550
- PubChem Substance
- 99445165
- ChemSpider
- 7993300
- BindingDB
- 50398327
- ChEMBL
- CHEMBL380500
- ZINC
- ZINC000020149024
- PDBe Ligand
- VAR
- PDB Entries
- 3bhv / 4mnb
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 0.373 mg/mL ALOGPS logP 0.66 ALOGPS logP 0.091 Chemaxon logS -2.9 ALOGPS pKa (Strongest Acidic) 9.81 Chemaxon pKa (Strongest Basic) 4.47 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 7 Chemaxon Hydrogen Donor Count 3 Chemaxon Polar Surface Area 128.24 Å2 Chemaxon Rotatable Bond Count 1 Chemaxon Refractivity 82.69 m3·mol-1 Chemaxon Polarizability 29.11 Å3 Chemaxon Number of Rings 4 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 + 0.9519 Caco-2 permeable + 0.5271 P-glycoprotein substrate Non-substrate 0.7663 P-glycoprotein inhibitor I Non-inhibitor 0.9454 P-glycoprotein inhibitor II Inhibitor 0.5 Renal organic cation transporter Non-inhibitor 0.7726 CYP450 2C9 substrate Non-substrate 0.853 CYP450 2D6 substrate Non-substrate 0.7998 CYP450 3A4 substrate Non-substrate 0.6785 CYP450 1A2 substrate Inhibitor 0.8014 CYP450 2C9 inhibitor Non-inhibitor 0.5593 CYP450 2D6 inhibitor Non-inhibitor 0.6021 CYP450 2C19 inhibitor Inhibitor 0.6218 CYP450 3A4 inhibitor Non-inhibitor 0.6637 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.6237 Ames test AMES toxic 0.8087 Carcinogenicity Non-carcinogens 0.8924 Biodegradation Not ready biodegradable 1.0 Rat acute toxicity 2.3874 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.8725 hERG inhibition (predictor II) Non-inhibitor 0.7826
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS splash10-0f6t-0190000000-c094c8448f173b21e074 Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-0006-0090000000-b56db992e67470d323e8 Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-0006-0090000000-8bcdcd8f4ad548791f11 Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-0006-0090000000-a7b6cd8455b739b1d540 Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-0006-0090000000-b14bbf20e39a56d343a7 Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-0ufr-0190000000-7b31096cabf473ecbe49 Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-0ffx-0090000000-ecf9a475ccb5bbab690b 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]- 174.4247813 predictedDarkChem Lite v0.1.0 [M-H]- 167.01703 predictedDeepCCS 1.0 (2019) [M+H]+ 174.3037813 predictedDarkChem Lite v0.1.0 [M+H]+ 169.3751 predictedDeepCCS 1.0 (2019) [M+Na]+ 174.6907813 predictedDarkChem Lite v0.1.0 [M+Na]+ 175.46828 predictedDeepCCS 1.0 (2019)
Targets
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1. DetailsCyclin-dependent kinase 2
- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Unknown
- General Function
- Metal ion binding
- Specific Function
- Serine/threonine-protein kinase involved in the control of the cell cycle; essential for meiosis, but dispensable for mitosis. Phosphorylates CTNNB1, USP37, p53/TP53, NPM1, CDK7, RB1, BRCA2, MYC, N...
- Gene Name
- CDK2
- Uniprot ID
- P24941
- Uniprot Name
- Cyclin-dependent kinase 2
- Molecular Weight
- 33929.215 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]
2. DetailsCyclin-A2
- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Unknown
- General Function
- Not Available
- Specific Function
- Essential for the control of the cell cycle at the G1/S (start) and the G2/M (mitosis) transitions.
- Gene Name
- CCNA2
- Uniprot ID
- P20248
- Uniprot Name
- Cyclin-A2
- Molecular Weight
- 48550.365 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 21:34 / Updated at June 12, 2020 16:52