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Identification
Name[4-amino-2-(tert-butylamino)-1,3-thiazol-5-yl](phenyl)methanone
Accession NumberDB08778
TypeSmall Molecule
GroupsExperimental
DescriptionNot Available
Structure
Thumb
SynonymsNot Available
External Identifiers Not Available
Approved Prescription ProductsNot Available
Approved Generic Prescription ProductsNot Available
Approved Over the Counter ProductsNot Available
Unapproved/Other Products Not Available
International BrandsNot Available
Brand mixturesNot Available
SaltsNot Available
CategoriesNot Available
UNIINot Available
CAS numberNot Available
WeightAverage: 275.369
Monoisotopic: 275.109232871
Chemical FormulaC14H17N3OS
InChI KeyKEHNGAHNKVLUSC-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
IndicationNot Available
Structured Indications Not Available
PharmacodynamicsNot Available
Mechanism of action
TargetKindPharmacological actionActionsOrganismUniProt ID
Serine/threonine-protein kinase Chk1ProteinunknownNot AvailableHumanO14757 details
Related Articles
AbsorptionNot Available
Volume of distributionNot Available
Protein bindingNot Available
MetabolismNot Available
Route of eliminationNot Available
Half lifeNot Available
ClearanceNot Available
ToxicityNot Available
Affected organismsNot Available
PathwaysNot Available
SNP Mediated EffectsNot Available
SNP Mediated Adverse Drug ReactionsNot Available
Interactions
Drug InteractionsNot Available
Food InteractionsNot Available
References
Synthesis ReferenceNot Available
General ReferencesNot Available
External Links
ATC CodesNot Available
AHFS CodesNot Available
PDB EntriesNot Available
FDA labelNot Available
MSDSNot Available
ADMET
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 )
Pharmacoeconomics
ManufacturersNot Available
PackagersNot Available
Dosage formsNot Available
PricesNot Available
PatentsNot Available
Properties
StateSolid
Experimental PropertiesNot 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 RuleYesChemAxon
MDDR-like RuleYesChemAxon
Spectra
Mass Spec (NIST)Not Available
SpectraNot Available
Taxonomy
DescriptionThis compound belongs to the class of organic compounds known as acetophenones. These are organic compounds containing the acetophenone structure.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassAcetophenones
Direct ParentAcetophenones
Alternative Parents
Substituents
  • Acetophenone
  • Aryl ketone
  • Thiazolecarboxylic acid or derivatives
  • Benzoyl
  • 2,4,5-trisubstituted 1,3-thiazole
  • Secondary aliphatic/aromatic amine
  • Imidolactam
  • Primary aromatic amine
  • Heteroaromatic compound
  • Vinylogous amide
  • Thiazole
  • Azole
  • Ketone
  • Azacycle
  • Organoheterocyclic compound
  • Secondary amine
  • Hydrocarbon derivative
  • Primary amine
  • Organooxygen compound
  • Organonitrogen compound
  • Amine
  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic compounds
External DescriptorsNot 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 negatively regulate cell cycle progression during unperturbed cell cycles. This regulation is achieved by a number of mechanisms that together help to preserve the integrity of the genome. Recognizes the ...
Gene Name:
CHEK1
Uniprot ID:
O14757
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 ]
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Drug created on September 15, 2010 15:34 / Updated on August 17, 2016 12:24