(2S)-1,3-benzothiazol-2-yl{2-[(2-pyridin-3-ylethyl)amino]pyrimidin-4-yl}ethanenitrile

Identification

Generic Name
(2S)-1,3-benzothiazol-2-yl{2-[(2-pyridin-3-ylethyl)amino]pyrimidin-4-yl}ethanenitrile
DrugBank Accession Number
DB08022
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
Weight
Average: 372.446
Monoisotopic: 372.115715232
Chemical Formula
C20H16N6S
Synonyms
Not Available

Pharmacology

Indication

Not Available

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Contraindications & Blackbox Warnings
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Pharmacodynamics

Not Available

Mechanism of action
TargetActionsOrganism
USerine/threonine-protein kinase pim-1Not 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
Not Available
Chemical TaxonomyProvided by Classyfire
Description
This compound belongs to the class of organic compounds known as benzothiazoles. These are organic compounds containing a benzene fused to a thiazole ring (a five-membered ring with four carbon atoms, one nitrogen atom and one sulfur atom).
Kingdom
Organic compounds
Super Class
Organoheterocyclic compounds
Class
Benzothiazoles
Sub Class
Not Available
Direct Parent
Benzothiazoles
Alternative Parents
Secondary alkylarylamines / Aminopyrimidines and derivatives / Pyridines and derivatives / Benzenoids / Thiazoles / Heteroaromatic compounds / Nitriles / Azacyclic compounds / Organopnictogen compounds / Hydrocarbon derivatives
Substituents
1,3-benzothiazole / Amine / Aminopyrimidine / Aromatic heteropolycyclic compound / Azacycle / Azole / Benzenoid / Carbonitrile / Heteroaromatic compound / Hydrocarbon derivative
Molecular Framework
Aromatic heteropolycyclic compounds
External Descriptors
Not Available
Affected organisms
Not Available

Chemical Identifiers

UNII
Not Available
CAS number
Not Available
InChI Key
RCYPVQCPYKNSTG-OAHLLOKOSA-N
InChI
InChI=1S/C20H16N6S/c21-12-15(19-25-17-5-1-2-6-18(17)27-19)16-8-11-24-20(26-16)23-10-7-14-4-3-9-22-13-14/h1-6,8-9,11,13,15H,7,10H2,(H,23,24,26)/t15-/m1/s1
IUPAC Name
(2S)-2-(1,3-benzothiazol-2-yl)-2-(2-{[2-(pyridin-3-yl)ethyl]amino}pyrimidin-4-yl)acetonitrile
SMILES
[H][C@](C#N)(C1=NC2=C(S1)C=CC=C2)C1=NC(NCCC2=CC=CN=C2)=NC=C1

References

General References
Not Available
PubChem Compound
46937117
PubChem Substance
99444493
ChemSpider
25059152
ZINC
ZINC000016052772
PDBe Ligand
JN5
PDB Entries
3cy3

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 Solubility0.0134 mg/mLALOGPS
logP3.5ALOGPS
logP3.27Chemaxon
logS-4.4ALOGPS
pKa (Strongest Acidic)9.53Chemaxon
pKa (Strongest Basic)5.5Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count6Chemaxon
Hydrogen Donor Count1Chemaxon
Polar Surface Area87.38 Å2Chemaxon
Rotatable Bond Count6Chemaxon
Refractivity105.21 m3·mol-1Chemaxon
Polarizability39.1 Å3Chemaxon
Number of Rings4Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterYesChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleYesChemaxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption+0.9887
Blood Brain Barrier+0.9183
Caco-2 permeable-0.5996
P-glycoprotein substrateNon-substrate0.6557
P-glycoprotein inhibitor INon-inhibitor0.5944
P-glycoprotein inhibitor IIInhibitor0.7964
Renal organic cation transporterInhibitor0.5987
CYP450 2C9 substrateNon-substrate0.8224
CYP450 2D6 substrateNon-substrate0.7626
CYP450 3A4 substrateNon-substrate0.6709
CYP450 1A2 substrateInhibitor0.9717
CYP450 2C9 inhibitorNon-inhibitor0.6543
CYP450 2D6 inhibitorNon-inhibitor0.5939
CYP450 2C19 inhibitorInhibitor0.6534
CYP450 3A4 inhibitorNon-inhibitor0.6857
CYP450 inhibitory promiscuityHigh CYP Inhibitory Promiscuity0.9246
Ames testNon AMES toxic0.5664
CarcinogenicityNon-carcinogens0.9499
BiodegradationNot ready biodegradable0.9905
Rat acute toxicity2.6703 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.7529
hERG inhibition (predictor II)Non-inhibitor0.7841
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 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

Targets

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Kind
Protein
Organism
Humans
Pharmacological action
Unknown
General Function
Transcription factor binding
Specific Function
Proto-oncogene with serine/threonine kinase activity involved in cell survival and cell proliferation and thus providing a selective advantage in tumorigenesis. Exerts its oncogenic activity throug...
Gene Name
PIM1
Uniprot ID
P11309
Uniprot Name
Serine/threonine-protein kinase pim-1
Molecular Weight
45411.905 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 21:27 / Updated at June 12, 2020 16:52