(5-Chloropyrazolo[1,5-a]Pyrimidin-7-Yl)-(4-Methanesulfonylphenyl)Amine

Identification

Generic Name
(5-Chloropyrazolo[1,5-a]Pyrimidin-7-Yl)-(4-Methanesulfonylphenyl)Amine
DrugBank Accession Number
DB02963
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
Weight
Average: 322.77
Monoisotopic: 322.029124013
Chemical Formula
C13H11ClN4O2S
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
UCyclin-dependent kinase 2Not 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 pyrazolo[1,5-a]pyrimidines. These are aromatic heterocyclic compounds containing a pyrazolo[3,4-d]pyrimidine ring system, which consists of a pyrazole ring fused to and sharing exactly one nitrogen atom with a pyrimidine ring.
Kingdom
Organic compounds
Super Class
Organoheterocyclic compounds
Class
Pyrazolopyrimidines
Sub Class
Pyrazolo[1,5-a]pyrimidines
Direct Parent
Pyrazolo[1,5-a]pyrimidines
Alternative Parents
Benzenesulfonyl compounds / Aniline and substituted anilines / Halopyrimidines / Aminopyrimidines and derivatives / Aryl chlorides / Sulfones / Pyrazoles / Heteroaromatic compounds / Secondary amines / Azacyclic compounds
show 4 more
Substituents
Amine / Aminopyrimidine / Aniline or substituted anilines / Aromatic heteropolycyclic compound / Aryl chloride / Aryl halide / Azacycle / Azole / Benzenesulfonyl group / Benzenoid
show 18 more
Molecular Framework
Aromatic heteropolycyclic compounds
External Descriptors
organochlorine compound, pyrazolopyrimidine (CHEBI:47353)
Affected organisms
Not Available

Chemical Identifiers

UNII
XNE9CK2X79
CAS number
Not Available
InChI Key
LVNXHNRYPADEAD-UHFFFAOYSA-N
InChI
InChI=1S/C13H11ClN4O2S/c1-21(19,20)10-4-2-9(3-5-10)16-13-8-11(14)17-12-6-7-15-18(12)13/h2-8,16H,1H3
IUPAC Name
5-chloro-N-(4-methanesulfonylphenyl)pyrazolo[1,5-a]pyrimidin-7-amine
SMILES
CS(=O)(=O)C1=CC=C(NC2=CC(Cl)=NC3=CC=NN23)C=C1

References

General References
Not Available
PubChem Compound
5287989
PubChem Substance
46506165
ChemSpider
4450238
BindingDB
11442
PDBe Ligand
CT7
PDB Entries
1y8y

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 Solubility0.0314 mg/mLALOGPS
logP2.65ALOGPS
logP1.85Chemaxon
logS-4ALOGPS
pKa (Strongest Acidic)16.05Chemaxon
pKa (Strongest Basic)1.27Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count5Chemaxon
Hydrogen Donor Count1Chemaxon
Polar Surface Area76.36 Å2Chemaxon
Rotatable Bond Count3Chemaxon
Refractivity91.38 m3·mol-1Chemaxon
Polarizability31.08 Å3Chemaxon
Number of Rings3Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterYesChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption+0.9901
Blood Brain Barrier+0.8867
Caco-2 permeable+0.546
P-glycoprotein substrateNon-substrate0.7903
P-glycoprotein inhibitor INon-inhibitor0.8482
P-glycoprotein inhibitor IINon-inhibitor0.7804
Renal organic cation transporterNon-inhibitor0.7784
CYP450 2C9 substrateNon-substrate0.6398
CYP450 2D6 substrateNon-substrate0.7428
CYP450 3A4 substrateNon-substrate0.5305
CYP450 1A2 substrateInhibitor0.6997
CYP450 2C9 inhibitorNon-inhibitor0.7179
CYP450 2D6 inhibitorNon-inhibitor0.8701
CYP450 2C19 inhibitorNon-inhibitor0.6133
CYP450 3A4 inhibitorInhibitor0.7736
CYP450 inhibitory promiscuityHigh CYP Inhibitory Promiscuity0.6372
Ames testNon AMES toxic0.6548
CarcinogenicityNon-carcinogens0.7335
BiodegradationNot ready biodegradable1.0
Rat acute toxicity2.7722 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9305
hERG inhibition (predictor II)Non-inhibitor0.8317
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-MSsplash10-0103-5792000000-5ff38d0428ff71fbcb86
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-00di-0009000000-d074e936d88e4b4d14e7
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-00di-1009000000-363b6be2354905e2b593
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-00di-0009000000-8d2fa912ea4b150e2e93
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-00di-4009000000-b33204f848f3220f43c0
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-00ls-0490000000-5567710ac7028aedeef2
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-001i-9010000000-5c2b6a2e6625c741571f
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]-164.32117
predicted
DeepCCS 1.0 (2019)
[M+H]+166.67915
predicted
DeepCCS 1.0 (2019)
[M+Na]+173.57721
predicted
DeepCCS 1.0 (2019)

Targets

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Details
1. Cyclin-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
  1. Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. [Article]
  2. Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. [Article]
  3. 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 June 13, 2005 13:24 / Updated at June 12, 2020 16:52