Identification

Generic Name
4-[(5-ISOPROPYL-1,3-THIAZOL-2-YL)AMINO]BENZENESULFONAMIDE
DrugBank Accession Number
DB08673
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
Weight
Average: 297.396
Monoisotopic: 297.060568119
Chemical Formula
C12H15N3O2S2
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 benzenesulfonamides. These are organic compounds containing a sulfonamide group that is S-linked to a benzene ring.
Kingdom
Organic compounds
Super Class
Benzenoids
Class
Benzene and substituted derivatives
Sub Class
Benzenesulfonamides
Direct Parent
Benzenesulfonamides
Alternative Parents
Benzenesulfonyl compounds / Aniline and substituted anilines / 2,5-disubstituted thiazoles / Organosulfonamides / 2-amino-1,3-thiazoles / Heteroaromatic compounds / Aminosulfonyl compounds / Secondary amines / Azacyclic compounds / Organopnictogen compounds
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Substituents
1,3-thiazol-2-amine / 2,5-disubstituted 1,3-thiazole / Amine / Aminosulfonyl compound / Aniline or substituted anilines / Aromatic heteromonocyclic compound / Azacycle / Azole / Benzenesulfonamide / Benzenesulfonyl group
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Molecular Framework
Aromatic heteromonocyclic compounds
External Descriptors
sulfonamide, 1,3-thiazole (CHEBI:46122)
Affected organisms
Not Available

Chemical Identifiers

UNII
Not Available
CAS number
Not Available
InChI Key
LPQUJAANWFHCJV-UHFFFAOYSA-N
InChI
InChI=1S/C12H15N3O2S2/c1-8(2)11-7-14-12(18-11)15-9-3-5-10(6-4-9)19(13,16)17/h3-8H,1-2H3,(H,14,15)(H2,13,16,17)
IUPAC Name
4-{[5-(propan-2-yl)-1,3-thiazol-2-yl]amino}benzene-1-sulfonamide
SMILES
CC(C)C1=CN=C(NC2=CC=C(C=C2)S(N)(=O)=O)S1

References

General References
Not Available
PubChem Compound
5327097
PubChem Substance
99445144
ChemSpider
4484349
ZINC
ZINC000016051832
PDBe Ligand
U32
PDB Entries
2bts

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 Solubility0.108 mg/mLALOGPS
logP2.48ALOGPS
logP2.74Chemaxon
logS-3.4ALOGPS
pKa (Strongest Acidic)10.72Chemaxon
pKa (Strongest Basic)3.48Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count4Chemaxon
Hydrogen Donor Count2Chemaxon
Polar Surface Area85.08 Å2Chemaxon
Rotatable Bond Count4Chemaxon
Refractivity75.44 m3·mol-1Chemaxon
Polarizability30.64 Å3Chemaxon
Number of Rings2Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterYesChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption+0.9568
Blood Brain Barrier+0.9386
Caco-2 permeable-0.6948
P-glycoprotein substrateNon-substrate0.86
P-glycoprotein inhibitor INon-inhibitor0.9146
P-glycoprotein inhibitor IINon-inhibitor0.8965
Renal organic cation transporterNon-inhibitor0.9067
CYP450 2C9 substrateNon-substrate0.8114
CYP450 2D6 substrateNon-substrate0.8736
CYP450 3A4 substrateNon-substrate0.7368
CYP450 1A2 substrateNon-inhibitor0.7428
CYP450 2C9 inhibitorNon-inhibitor0.7734
CYP450 2D6 inhibitorNon-inhibitor0.9073
CYP450 2C19 inhibitorNon-inhibitor0.6614
CYP450 3A4 inhibitorNon-inhibitor0.8216
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.5504
Ames testNon AMES toxic0.8627
CarcinogenicityNon-carcinogens0.8665
BiodegradationNot ready biodegradable0.9927
Rat acute toxicity1.9439 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9712
hERG inhibition (predictor II)Non-inhibitor0.9131
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-MSNot Available
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
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]

Drug created at September 15, 2010 21:33 / Updated at June 12, 2020 16:52