NAV

1-{3-[(4-pyridin-2-ylpiperazin-1-yl)sulfonyl]phenyl}-3-(1,3-thiazol-2-yl)urea

Identification

Generic Name
1-{3-[(4-pyridin-2-ylpiperazin-1-yl)sulfonyl]phenyl}-3-(1,3-thiazol-2-yl)urea
DrugBank Accession Number
DB07817
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
3D
Similar Structures
Weight
Average: 444.531
Monoisotopic: 444.103829916
Chemical Formula
C19H20N6O3S2
Synonyms
Not Available
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Pharmacology

Indication

Not Available

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Pharmacodynamics

Not Available

Mechanism of action
TargetActionsOrganism
UPhenylalanine--tRNA ligase alpha subunitNot AvailableStaphylococcus haemolyticus (strain JCSC1435)
UPhenylalanine--tRNA ligase beta subunitNot AvailableStaphylococcus haemolyticus (strain JCSC1435)
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 pyridinylpiperazines. These are compounds containing a pyridinylpiperazine skeleton, which consists of a pyridine linked (not fused) to a piperazine by a bond by a single bond that is not part of a ring.
Kingdom
Organic compounds
Super Class
Organoheterocyclic compounds
Class
Diazinanes
Sub Class
Piperazines
Direct Parent
Pyridinylpiperazines
Alternative Parents
N-arylpiperazines / N-phenylureas / Benzenesulfonamides / Benzenesulfonyl compounds / Dialkylarylamines / Aminopyridines and derivatives / Organosulfonamides / Imidolactams / Thiazoles / Sulfonyls
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Substituents
Aminopyridine / Aromatic heteromonocyclic compound / Azacycle / Azole / Benzenesulfonamide / Benzenesulfonyl group / Benzenoid / Carbonic acid derivative / Carbonyl group / Dialkylarylamine
show 21 more
Molecular Framework
Aromatic heteromonocyclic compounds
External Descriptors
Not Available
Affected organisms
Not Available

Chemical Identifiers

UNII
Not Available
CAS number
Not Available
InChI Key
NJPVZSIGDRLLTD-UHFFFAOYSA-N
InChI
InChI=1S/C19H20N6O3S2/c26-18(23-19-21-8-13-29-19)22-15-4-3-5-16(14-15)30(27,28)25-11-9-24(10-12-25)17-6-1-2-7-20-17/h1-8,13-14H,9-12H2,(H2,21,22,23,26)
IUPAC Name
1-(3-{[4-(pyridin-2-yl)piperazin-1-yl]sulfonyl}phenyl)-3-(1,3-thiazol-2-yl)urea
SMILES
O=C(NC1=NC=CS1)NC1=CC(=CC=C1)S(=O)(=O)N1CCN(CC1)C1=CC=CC=N1

References

General References
Not Available
PubChem Compound
12087505
PubChem Substance
99444288
ChemSpider
22377226
BindingDB
231665
ZINC
ZINC000016052530
PDBe Ligand
GAX
PDB Entries
2rhq / 2rhs / 4p73

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 Solubility0.17 mg/mLALOGPS
logP1.78ALOGPS
logP2.37Chemaxon
logS-3.4ALOGPS
pKa (Strongest Acidic)7.38Chemaxon
pKa (Strongest Basic)6.37Chemaxon
Physiological Charge-1Chemaxon
Hydrogen Acceptor Count6Chemaxon
Hydrogen Donor Count2Chemaxon
Polar Surface Area107.53 Å2Chemaxon
Rotatable Bond Count4Chemaxon
Refractivity117.39 m3·mol-1Chemaxon
Polarizability45.52 Å3Chemaxon
Number of Rings4Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterYesChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption+0.979
Blood Brain Barrier+0.8516
Caco-2 permeable-0.6803
P-glycoprotein substrateSubstrate0.546
P-glycoprotein inhibitor INon-inhibitor0.6857
P-glycoprotein inhibitor IINon-inhibitor0.7182
Renal organic cation transporterNon-inhibitor0.6475
CYP450 2C9 substrateNon-substrate0.6133
CYP450 2D6 substrateNon-substrate0.789
CYP450 3A4 substrateNon-substrate0.6683
CYP450 1A2 substrateInhibitor0.5132
CYP450 2C9 inhibitorInhibitor0.741
CYP450 2D6 inhibitorNon-inhibitor0.9352
CYP450 2C19 inhibitorInhibitor0.7957
CYP450 3A4 inhibitorInhibitor0.643
CYP450 inhibitory promiscuityHigh CYP Inhibitory Promiscuity0.7723
Ames testNon AMES toxic0.6832
CarcinogenicityNon-carcinogens0.8148
BiodegradationNot ready biodegradable0.9652
Rat acute toxicity2.3806 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.8867
hERG inhibition (predictor II)Inhibitor0.5076
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/MSsplash10-0002-0004900000-952b65f1dc2ccc7bd0bb
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-00mo-0009500000-3535342cd6ef84e09a78
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-00kb-0103900000-34522bece74cf7eb7ed5
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-014i-0049000000-75bba71acfd12dde6f3b
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-00kk-0609400000-95959b6b25623c5bc8d6
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-00ou-2459200000-dd698ee546b745e28bbe
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]-195.47008
predicted
DeepCCS 1.0 (2019)
[M+H]+197.82806
predicted
DeepCCS 1.0 (2019)
[M+Na]+204.1935
predicted
DeepCCS 1.0 (2019)

Targets

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Details1. Phenylalanine--tRNA ligase alpha subunit
Kind
Protein
Organism
Staphylococcus haemolyticus (strain JCSC1435)
Pharmacological action
Unknown
General Function
Trna binding
Specific Function
Not Available
Gene Name
pheS
Uniprot ID
Q4L5E3
Uniprot Name
Phenylalanine--tRNA ligase alpha subunit
Molecular Weight
40137.315 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]
Details2. Phenylalanine--tRNA ligase beta subunit
Kind
Protein
Organism
Staphylococcus haemolyticus (strain JCSC1435)
Pharmacological action
Unknown
General Function
Trna binding
Specific Function
Not Available
Gene Name
pheT
Uniprot ID
Q4L5E4
Uniprot Name
Phenylalanine--tRNA ligase beta subunit
Molecular Weight
88875.615 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 21:26 / Updated at June 12, 2020 16:52