[4-amino-2-(tert-butylamino)-1,3-thiazol-5-yl](phenyl)methanone

Identification

Name
[4-amino-2-(tert-butylamino)-1,3-thiazol-5-yl](phenyl)methanone
Accession Number
DB08778
Type
Small Molecule
Groups
Experimental
Description
Not Available
Structure
Thumb
Synonyms
Not Available
Categories
Not Available
UNII
Not Available
CAS number
Not Available
Weight
Average: 275.369
Monoisotopic: 275.109232871
Chemical Formula
C14H17N3OS
InChI Key
KEHNGAHNKVLUSC-UHFFFAOYSA-N
InChI
InChI=1S/C14H17N3OS/c1-14(2,3)17-13-16-12(15)11(19-13)10(18)9-7-5-4-6-8-9/h4-8H,15H2,1-3H3,(H,16,17)
IUPAC Name
5-benzoyl-N2-tert-butyl-1,3-thiazole-2,4-diamine
SMILES
CC(C)(C)NC1=NC(N)=C(S1)C(=O)C1=CC=CC=C1

Pharmacology

Indication
Not Available
Structured Indications
Not Available
Pharmacodynamics
Not Available
Mechanism of action
TargetActionsOrganism
USerine/threonine-protein kinase Chk1Not AvailableHuman
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
Toxicity
Not Available
Affected organisms
Not Available
Pathways
Not Available
Pharmacogenomic Effects/ADRs
Not Available

Interactions

Drug Interactions
Not Available
Food Interactions
Not Available

References

General References
Not Available
External Links
PubChem Compound
1484819
PubChem Substance
99445249
ChemSpider
1225817
BindingDB
33208
ChEMBL
CHEMBL570537
HET
ZYS
PDB Entries
2wms

Clinical Trials

Clinical Trials
Not Available

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 Solubility0.0245 mg/mLALOGPS
logP3.24ALOGPS
logP3.85ChemAxon
logS-4ALOGPS
pKa (Strongest Acidic)14.37ChemAxon
pKa (Strongest Basic)2.4ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area68.01 Å2ChemAxon
Rotatable Bond Count4ChemAxon
Refractivity80.11 m3·mol-1ChemAxon
Polarizability29.93 Å3ChemAxon
Number of Rings2ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted ADMET features
PropertyValueProbability
Human Intestinal Absorption+0.9813
Blood Brain Barrier+0.8752
Caco-2 permeable-0.5652
P-glycoprotein substrateNon-substrate0.7164
P-glycoprotein inhibitor INon-inhibitor0.7026
P-glycoprotein inhibitor IINon-inhibitor0.702
Renal organic cation transporterNon-inhibitor0.9137
CYP450 2C9 substrateNon-substrate0.8
CYP450 2D6 substrateNon-substrate0.8398
CYP450 3A4 substrateNon-substrate0.6483
CYP450 1A2 substrateInhibitor0.8684
CYP450 2C9 inhibitorInhibitor0.7037
CYP450 2D6 inhibitorNon-inhibitor0.9306
CYP450 2C19 inhibitorInhibitor0.7707
CYP450 3A4 inhibitorNon-inhibitor0.6973
CYP450 inhibitory promiscuityHigh CYP Inhibitory Promiscuity0.7507
Ames testNon AMES toxic0.5
CarcinogenicityNon-carcinogens0.8666
BiodegradationNot ready biodegradable0.9811
Rat acute toxicity2.6652 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9919
hERG inhibition (predictor II)Non-inhibitor0.7801
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

Taxonomy

Description
This compound belongs to the class of organic compounds known as aryl-phenylketones. These are aromatic compounds containing a ketone substituted by one aryl group, and a phenyl group.
Kingdom
Organic compounds
Super Class
Organic oxygen compounds
Class
Organooxygen compounds
Sub Class
Carbonyl compounds
Direct Parent
Aryl-phenylketones
Alternative Parents
Benzoyl derivatives / 2,4,5-trisubstituted thiazoles / Secondary alkylarylamines / Imidolactams / 2-amino-1,3-thiazoles / Vinylogous amides / Heteroaromatic compounds / Azacyclic compounds / Primary amines / Organopnictogen compounds
show 2 more
Substituents
Aryl-phenylketone / 2,4,5-trisubstituted 1,3-thiazole / Benzoyl / Secondary aliphatic/aromatic amine / 1,3-thiazolamine / Monocyclic benzene moiety / Benzenoid / Imidolactam / 1,3-thiazol-2-amine / Vinylogous amide
show 14 more
Molecular Framework
Aromatic heteromonocyclic compounds
External Descriptors
Not Available

Targets

Kind
Protein
Organism
Human
Pharmacological action
Unknown
General Function
Protein serine/threonine kinase activity
Specific Function
Serine/threonine-protein kinase which is required for checkpoint-mediated cell cycle arrest and activation of DNA repair in response to the presence of DNA damage or unreplicated DNA. May also nega...
Gene Name
CHEK1
Uniprot ID
O14757
Uniprot Name
Serine/threonine-protein kinase Chk1
Molecular Weight
54433.115 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. [PubMed:10592235]

Drug created on September 15, 2010 15:34 / Updated on December 01, 2017 16:09