4-[(7-OXO-7H-THIAZOLO[5,4-E]INDOL-8-YLMETHYL)-AMINO]-N-PYRIDIN-2-YL-BENZENESULFONAMIDE

Identification

Generic Name
4-[(7-OXO-7H-THIAZOLO[5,4-E]INDOL-8-YLMETHYL)-AMINO]-N-PYRIDIN-2-YL-BENZENESULFONAMIDE
DrugBank Accession Number
DB06844
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
Thumb
Weight
Average: 449.506
Monoisotopic: 449.061630751
Chemical Formula
C21H15N5O3S2
Synonyms
Not Available

Pharmacology

Indication

Not Available

Pharmacology
Reduce drug development failure rates
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Contraindications & Blackbox Warnings
Contraindications
Avoid life-threatening adverse drug events
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Avoid life-threatening adverse drug events & improve clinical decision support.
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Pharmacodynamics

Not Available

Mechanism of action
TargetActionsOrganism
UCyclin-A2Not AvailableHumans
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
Adverseeffects
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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 aminobenzenesulfonamides. These are organic compounds containing a benzenesulfonamide moiety with an amine group attached to the benzene ring.
Kingdom
Organic compounds
Super Class
Benzenoids
Class
Benzene and substituted derivatives
Sub Class
Benzenesulfonamides
Direct Parent
Aminobenzenesulfonamides
Alternative Parents
Benzenesulfonyl compounds / Benzothiazoles / Indoles and derivatives / Aniline and substituted anilines / Phenylalkylamines / Secondary alkylarylamines / Pyridines and derivatives / Organosulfonamides / Imidolactams / Thiazoles
show 9 more
Substituents
1,3-benzothiazole / Amine / Amino acid or derivatives / Aminobenzenesulfonamide / Aminosulfonyl compound / Aniline or substituted anilines / Aromatic heteropolycyclic compound / Azacycle / Azole / Benzenesulfonyl group
show 24 more
Molecular Framework
Aromatic heteropolycyclic compounds
External Descriptors
sulfonamide, pyridines, thiazoloindole (CHEBI:39530)
Affected organisms
Not Available

Chemical Identifiers

UNII
Not Available
CAS number
Not Available
InChI Key
MBXKBJLIESPLIK-UHFFFAOYSA-N
InChI
InChI=1S/C21H15N5O3S2/c27-21-15(19-16(25-21)8-9-17-20(19)30-12-24-17)11-23-13-4-6-14(7-5-13)31(28,29)26-18-3-1-2-10-22-18/h1-10,12,23H,11H2,(H,22,26)
IUPAC Name
4-[({7-oxo-7H-[1,3]thiazolo[5,4-e]indol-8-yl}methyl)amino]-N-(pyridin-2-yl)benzene-1-sulfonamide
SMILES
O=C1N=C2C=CC3=C(SC=N3)C2=C1CNC1=CC=C(C=C1)S(=O)(=O)NC1=CC=CC=N1

References

General References
Not Available
PubChem Compound
1712
PubChem Substance
99443315
ChemSpider
1649
ZINC
ZINC000003870987
PDBe Ligand
107
PDB Entries
1fvv

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 Solubility0.0316 mg/mLALOGPS
logP2.82ALOGPS
logP1.85ChemAxon
logS-4.2ALOGPS
pKa (Strongest Acidic)6.23ChemAxon
pKa (Strongest Basic)2.55ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count7ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area113.41 Å2ChemAxon
Rotatable Bond Count5ChemAxon
Refractivity119.4 m3·mol-1ChemAxon
Polarizability44.38 Å3ChemAxon
Number of Rings5ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption+0.9669
Blood Brain Barrier+0.5731
Caco-2 permeable-0.6519
P-glycoprotein substrateNon-substrate0.6916
P-glycoprotein inhibitor INon-inhibitor0.6803
P-glycoprotein inhibitor IIInhibitor0.9187
Renal organic cation transporterNon-inhibitor0.6933
CYP450 2C9 substrateNon-substrate0.6622
CYP450 2D6 substrateNon-substrate0.8367
CYP450 3A4 substrateNon-substrate0.6106
CYP450 1A2 substrateNon-inhibitor0.6808
CYP450 2C9 inhibitorInhibitor0.5068
CYP450 2D6 inhibitorNon-inhibitor0.8226
CYP450 2C19 inhibitorNon-inhibitor0.5904
CYP450 3A4 inhibitorInhibitor0.71
CYP450 inhibitory promiscuityHigh CYP Inhibitory Promiscuity0.9172
Ames testNon AMES toxic0.6725
CarcinogenicityNon-carcinogens0.7365
BiodegradationNot ready biodegradable0.9972
Rat acute toxicity2.4620 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9604
hERG inhibition (predictor II)Non-inhibitor0.8107
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

Drugtargets2
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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]
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 21:17 / Updated at June 12, 2020 16:52