Identification

Generic Name
2-PHENYLAMINO-4-METHYL-5-ACETYL THIAZOLE
DrugBank Accession Number
DB08359
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
Thumb
Weight
Average: 232.301
Monoisotopic: 232.067033706
Chemical Formula
C12H12N2OS
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
U3-oxoacyl-[acyl-carrier-protein] synthase 1Not AvailableEscherichia coli (strain K12)
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 2,4,5-trisubstituted thiazoles. These are compounds containing a thiazole ring substituted at positions 2, 4 and 5 only.
Kingdom
Organic compounds
Super Class
Organoheterocyclic compounds
Class
Azoles
Sub Class
Thiazoles
Direct Parent
2,4,5-trisubstituted thiazoles
Alternative Parents
Aryl alkyl ketones / Aniline and substituted anilines / 2-amino-1,3-thiazoles / Heteroaromatic compounds / Secondary amines / Azacyclic compounds / Organopnictogen compounds / Organic oxides / Hydrocarbon derivatives
Substituents
1,3-thiazol-2-amine / 2,4,5-trisubstituted 1,3-thiazole / Amine / Aniline or substituted anilines / Aromatic heteromonocyclic compound / Aryl alkyl ketone / Aryl ketone / Azacycle / Benzenoid / Heteroaromatic compound
Molecular Framework
Aromatic heteromonocyclic compounds
External Descriptors
Not Available
Affected organisms
Not Available

Chemical Identifiers

UNII
Not Available
CAS number
Not Available
InChI Key
UIIUOFPGDKBCEZ-UHFFFAOYSA-N
InChI
InChI=1S/C12H12N2OS/c1-8-11(9(2)15)16-12(13-8)14-10-6-4-3-5-7-10/h3-7H,1-2H3,(H,13,14)
IUPAC Name
1-[4-methyl-2-(phenylamino)-1,3-thiazol-5-yl]ethan-1-one
SMILES
CC(=O)C1=C(C)N=C(NC2=CC=CC=C2)S1

References

General References
Not Available
PubChem Compound
735838
PubChem Substance
99444830
ChemSpider
642992
BindingDB
50071795
ChEMBL
CHEMBL1235108
ZINC
ZINC000000153609
PDBe Ligand
P4T
PDB Entries
2vba

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 Solubility0.0369 mg/mLALOGPS
logP3.16ALOGPS
logP2.58ChemAxon
logS-3.8ALOGPS
pKa (Strongest Acidic)12.65ChemAxon
pKa (Strongest Basic)1.77ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area41.99 Å2ChemAxon
Rotatable Bond Count3ChemAxon
Refractivity64 m3·mol-1ChemAxon
Polarizability24.92 Å3ChemAxon
Number of Rings2ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption+0.9795
Blood Brain Barrier+0.9633
Caco-2 permeable+0.59
P-glycoprotein substrateNon-substrate0.8262
P-glycoprotein inhibitor INon-inhibitor0.6882
P-glycoprotein inhibitor IINon-inhibitor0.8586
Renal organic cation transporterNon-inhibitor0.8649
CYP450 2C9 substrateNon-substrate0.7678
CYP450 2D6 substrateNon-substrate0.88
CYP450 3A4 substrateNon-substrate0.7359
CYP450 1A2 substrateInhibitor0.9698
CYP450 2C9 inhibitorInhibitor0.7363
CYP450 2D6 inhibitorNon-inhibitor0.9195
CYP450 2C19 inhibitorInhibitor0.8528
CYP450 3A4 inhibitorNon-inhibitor0.734
CYP450 inhibitory promiscuityHigh CYP Inhibitory Promiscuity0.8657
Ames testAMES toxic0.6408
CarcinogenicityNon-carcinogens0.8921
BiodegradationNot ready biodegradable0.7932
Rat acute toxicity2.5732 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9236
hERG inhibition (predictor II)Non-inhibitor0.8921
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

Drugtargets2
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Kind
Protein
Organism
Escherichia coli (strain K12)
Pharmacological action
Unknown
General Function
3-oxoacyl-[acyl-carrier-protein] synthase activity
Specific Function
Catalyzes the condensation reaction of fatty acid synthesis by the addition to an acyl acceptor of two carbons from malonyl-ACP. Specific for elongation from C-10 to unsaturated C-16 and C-18 fatty...
Gene Name
fabB
Uniprot ID
P0A953
Uniprot Name
3-oxoacyl-[acyl-carrier-protein] synthase 1
Molecular Weight
42612.995 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 21:31 / Updated at June 12, 2020 16:52