Variolin B

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
TargetActionsOrganism
UCyclin-dependent kinase 2Not AvailableHumans
UCyclin-A2Not 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

Adverse Effects
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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
PubChem Compound
9817550
PubChem Substance
99445165
ChemSpider
7993300
BindingDB
50398327
ChEMBL
CHEMBL380500
ZINC
ZINC000020149024
PDBe Ligand
VAR
PDB Entries
3bhv / 4mnb

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount

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 Solubility0.373 mg/mLALOGPS
logP0.66ALOGPS
logP0.091Chemaxon
logS-2.9ALOGPS
pKa (Strongest Acidic)9.81Chemaxon
pKa (Strongest Basic)4.47Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count7Chemaxon
Hydrogen Donor Count3Chemaxon
Polar Surface Area128.24 Å2Chemaxon
Rotatable Bond Count1Chemaxon
Refractivity82.69 m3·mol-1Chemaxon
Polarizability29.11 Å3Chemaxon
Number of Rings4Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterYesChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption+1.0
Blood Brain Barrier+0.9519
Caco-2 permeable+0.5271
P-glycoprotein substrateNon-substrate0.7663
P-glycoprotein inhibitor INon-inhibitor0.9454
P-glycoprotein inhibitor IIInhibitor0.5
Renal organic cation transporterNon-inhibitor0.7726
CYP450 2C9 substrateNon-substrate0.853
CYP450 2D6 substrateNon-substrate0.7998
CYP450 3A4 substrateNon-substrate0.6785
CYP450 1A2 substrateInhibitor0.8014
CYP450 2C9 inhibitorNon-inhibitor0.5593
CYP450 2D6 inhibitorNon-inhibitor0.6021
CYP450 2C19 inhibitorInhibitor0.6218
CYP450 3A4 inhibitorNon-inhibitor0.6637
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.6237
Ames testAMES toxic0.8087
CarcinogenicityNon-carcinogens0.8924
BiodegradationNot ready biodegradable1.0
Rat acute toxicity2.3874 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.8725
hERG inhibition (predictor II)Non-inhibitor0.7826
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-MSsplash10-0f6t-0190000000-c094c8448f173b21e074
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-0006-0090000000-b56db992e67470d323e8
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-0006-0090000000-8bcdcd8f4ad548791f11
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-0006-0090000000-a7b6cd8455b739b1d540
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-0006-0090000000-b14bbf20e39a56d343a7
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0ufr-0190000000-7b31096cabf473ecbe49
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-0ffx-0090000000-ecf9a475ccb5bbab690b
Predicted 1H NMR Spectrum1D NMRNot Applicable
Predicted 13C NMR Spectrum1D NMRNot Applicable
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-174.4247813
predicted
DarkChem Lite v0.1.0
[M-H]-167.01703
predicted
DeepCCS 1.0 (2019)
[M+H]+174.3037813
predicted
DarkChem Lite v0.1.0
[M+H]+169.3751
predicted
DeepCCS 1.0 (2019)
[M+Na]+174.6907813
predicted
DarkChem Lite v0.1.0
[M+Na]+175.46828
predicted
DeepCCS 1.0 (2019)

Targets

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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
  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. [Article]
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
  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. [Article]

Drug created at September 15, 2010 21:34 / Updated at June 12, 2020 16:52