NAV

4-(2-amino-1,3-thiazol-4-yl)pyrimidin-2-amine

Identification

Generic Name
4-(2-amino-1,3-thiazol-4-yl)pyrimidin-2-amine
DrugBank Accession Number
DB08075
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
3D
Similar Structures
Weight
Average: 193.229
Monoisotopic: 193.042215939
Chemical Formula
C7H7N5S
Synonyms
Not Available
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Pharmacology

Indication

Not Available

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Pharmacodynamics

Not Available

Mechanism of action
TargetActionsOrganism
UBiotin carboxylaseNot 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
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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 aminopyrimidines and derivatives. These are organic compounds containing an amino group attached to a pyrimidine ring. Pyrimidine is a 6-membered ring consisting of four carbon atoms and two nitrogen centers at the 1- and 3- ring positions.
Kingdom
Organic compounds
Super Class
Organoheterocyclic compounds
Class
Diazines
Sub Class
Pyrimidines and pyrimidine derivatives
Direct Parent
Aminopyrimidines and derivatives
Alternative Parents
2,4-disubstituted thiazoles / 2-amino-1,3-thiazoles / Heteroaromatic compounds / Azacyclic compounds / Primary amines / Organopnictogen compounds / Hydrocarbon derivatives
Substituents
1,3-thiazol-2-amine / 2,4-disubstituted 1,3-thiazole / Amine / Aminopyrimidine / Aromatic heteromonocyclic compound / Azacycle / Azole / Heteroaromatic compound / Hydrocarbon derivative / Organic nitrogen 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
FHERIFNAOMUFRM-UHFFFAOYSA-N
InChI
InChI=1S/C7H7N5S/c8-6-10-2-1-4(11-6)5-3-13-7(9)12-5/h1-3H,(H2,9,12)(H2,8,10,11)
IUPAC Name
4-(2-amino-1,3-thiazol-4-yl)pyrimidin-2-amine
SMILES
NC1=NC(=CS1)C1=NC(N)=NC=C1

References

General References
Not Available
PubChem Compound
13582275
PubChem Substance
99444546
ChemSpider
10536522
BindingDB
32646
ZINC
ZINC000034099696
PDBe Ligand
L22
PDB Entries
2w70

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 Solubility1.24 mg/mLALOGPS
logP0.86ALOGPS
logP0.83Chemaxon
logS-2.2ALOGPS
pKa (Strongest Acidic)16.08Chemaxon
pKa (Strongest Basic)2.94Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count5Chemaxon
Hydrogen Donor Count2Chemaxon
Polar Surface Area90.71 Å2Chemaxon
Rotatable Bond Count1Chemaxon
Refractivity51.14 m3·mol-1Chemaxon
Polarizability18.89 Å3Chemaxon
Number of Rings2Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterYesChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption+0.9799
Blood Brain Barrier+0.7931
Caco-2 permeable+0.533
P-glycoprotein substrateNon-substrate0.7771
P-glycoprotein inhibitor INon-inhibitor0.954
P-glycoprotein inhibitor IINon-inhibitor0.9601
Renal organic cation transporterNon-inhibitor0.8414
CYP450 2C9 substrateNon-substrate0.9073
CYP450 2D6 substrateNon-substrate0.8673
CYP450 3A4 substrateNon-substrate0.8211
CYP450 1A2 substrateInhibitor0.6878
CYP450 2C9 inhibitorNon-inhibitor0.8796
CYP450 2D6 inhibitorNon-inhibitor0.921
CYP450 2C19 inhibitorNon-inhibitor0.5286
CYP450 3A4 inhibitorNon-inhibitor0.9006
CYP450 inhibitory promiscuityHigh CYP Inhibitory Promiscuity0.5716
Ames testNon AMES toxic0.6224
CarcinogenicityNon-carcinogens0.9107
BiodegradationNot ready biodegradable0.9921
Rat acute toxicity1.9901 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9807
hERG inhibition (predictor II)Non-inhibitor0.9133
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-MSsplash10-0f6x-1900000000-65be8a6a60e2f6dd6adc
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-0006-0900000000-bc0dbc0e9578348b20d5
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-0f6x-0900000000-85c17f1230002116fc41
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-0006-0900000000-20e5f6c3748fe703a4cd
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-0udi-0900000000-9c7578d4112bdda37838
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0zfr-0900000000-67818f2b5c39b2acaf30
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-0603-2900000000-5e0ea366d4a037dbd1a6
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]-137.08223
predicted
DeepCCS 1.0 (2019)
[M+H]+139.4778
predicted
DeepCCS 1.0 (2019)
[M+Na]+146.38512
predicted
DeepCCS 1.0 (2019)

Targets

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Details1. Biotin carboxylase
Kind
Protein
Organism
Escherichia coli (strain K12)
Pharmacological action
Unknown
General Function
Metal ion binding
Specific Function
This protein is a component of the acetyl coenzyme A carboxylase complex; first, biotin carboxylase catalyzes the carboxylation of the carrier protein and then the transcarboxylase transfers the ca...
Gene Name
accC
Uniprot ID
P24182
Uniprot Name
Biotin carboxylase
Molecular Weight
49320.32 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 21:28 / Updated at June 12, 2020 16:52