NAV

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

Identification

Generic Name
[4-amino-2-(tert-butylamino)-1,3-thiazol-5-yl](phenyl)methanone
DrugBank Accession Number
DB08778
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
3D
Similar Structures
Weight
Average: 275.369
Monoisotopic: 275.109232871
Chemical Formula
C14H17N3OS
Synonyms
Not Available
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Pharmacology

Indication

Not Available

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Contraindications & Blackbox Warnings
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Pharmacodynamics

Not Available

Mechanism of action
TargetActionsOrganism
USerine/threonine-protein kinase Chk1Not 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
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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 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
1,3-thiazol-2-amine / 1,3-thiazolamine / 2,4,5-trisubstituted 1,3-thiazole / Amine / Aromatic heteromonocyclic compound / Aryl-phenylketone / Azacycle / Azole / Benzenoid / Benzoyl
show 14 more
Molecular Framework
Aromatic heteromonocyclic compounds
External Descriptors
Not Available
Affected organisms
Not Available

Chemical Identifiers

UNII
VVD6G32BMR
CAS number
Not Available
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

References

General References
Not Available
PubChem Compound
1484819
PubChem Substance
99445249
ChemSpider
1225817
BindingDB
33208
ChEMBL
CHEMBL570537
ZINC
ZINC000001398629
PDBe Ligand
ZYS
PDB Entries
2wms

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 Solubility0.0245 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
Polarizability29.84 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-MSsplash10-0a4i-4980000000-9812ef6f5952eeaeb2f7
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-00di-0090000000-41bafefbdfd270a31ab6
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-00di-0900000000-335520ff4446b818f261
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-05fu-0950000000-0735c86eb410fa0a00d8
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-00di-6930000000-2fce053864ab446d8a2a
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0a4i-2900000000-7a87dc74a49b9aab29d3
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-066r-7900000000-8e9ff3c968f242a9e3c1
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]-165.49574
predicted
DeepCCS 1.0 (2019)
[M+H]+167.85376
predicted
DeepCCS 1.0 (2019)
[M+Na]+173.94688
predicted
DeepCCS 1.0 (2019)

Targets

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Details1. Serine/threonine-protein kinase Chk1
Kind
Protein
Organism
Humans
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. [Article]

Drug created at September 15, 2010 21:34 / Updated at June 12, 2020 16:52