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Identification
Name2-Methyl-3-(2-Aminothiazolo)Propanal
Accession NumberDB03024  (EXPT01750)
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: 170.232
Monoisotopic: 170.051383642
Chemical FormulaC7H10N2OS
InChI KeyInChIKey=KFMAJVLZSDMFBV-YFKPBYRVSA-N
InChI
InChI=1S/C7H10N2OS/c1-5(3-10)2-6-4-11-7(8)9-6/h3-5H,2H2,1H3,(H2,8,9)/t5-/m0/s1
IUPAC Name
(2S)-3-(2-amino-1,3-thiazol-4-yl)-2-methylpropanal
SMILES
[H][C@](C)(CC1=CSC(N)=N1)C=O
Taxonomy
DescriptionThis compound belongs to the class of organic compounds known as 2,4-disubstituted thiazoles. These are compounds containing a thiazole ring substituted at the positions 2 and 3.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassAzoles
Sub ClassThiazoles
Direct Parent2,4-disubstituted thiazoles
Alternative Parents
Substituents
  • 2,4-disubstituted 1,3-thiazole
  • Primary aromatic amine
  • Heteroaromatic compound
  • Azacycle
  • Hydrocarbon derivative
  • Primary amine
  • Organooxygen compound
  • Organonitrogen compound
  • Carbonyl group
  • Amine
  • Aldehyde
  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic compounds
External DescriptorsNot Available
Pharmacology
IndicationNot Available
PharmacodynamicsNot Available
Mechanism of actionNot Available
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
ADMET
Predicted ADMET features
PropertyValueProbability
Human Intestinal Absorption+0.9635
Blood Brain Barrier+0.9905
Caco-2 permeable-0.5354
P-glycoprotein substrateNon-substrate0.7304
P-glycoprotein inhibitor INon-inhibitor0.934
P-glycoprotein inhibitor IINon-inhibitor0.8666
Renal organic cation transporterNon-inhibitor0.8259
CYP450 2C9 substrateNon-substrate0.7778
CYP450 2D6 substrateNon-substrate0.8441
CYP450 3A4 substrateNon-substrate0.7791
CYP450 1A2 substrateInhibitor0.7865
CYP450 2C9 inhibitorNon-inhibitor0.7939
CYP450 2D6 inhibitorNon-inhibitor0.8681
CYP450 2C19 inhibitorNon-inhibitor0.5776
CYP450 3A4 inhibitorNon-inhibitor0.9301
CYP450 inhibitory promiscuityHigh CYP Inhibitory Promiscuity0.5
Ames testAMES toxic0.7386
CarcinogenicityNon-carcinogens0.8902
BiodegradationNot ready biodegradable0.8477
Rat acute toxicity2.5981 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9495
hERG inhibition (predictor II)Non-inhibitor0.9645
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 Solubility2.37 mg/mLALOGPS
logP1.19ALOGPS
logP0.83ChemAxon
logS-1.9ALOGPS
pKa (Strongest Acidic)14.42ChemAxon
pKa (Strongest Basic)4.69ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area55.98 Å2ChemAxon
Rotatable Bond Count3ChemAxon
Refractivity44.57 m3·mol-1ChemAxon
Polarizability17.44 Å3ChemAxon
Number of Rings1ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Spectra
Mass Spec (NIST)Not Available
SpectraNot Available
References
Synthesis ReferenceNot Available
General ReferencesNot Available
External Links
ATC CodesNot Available
AHFS CodesNot Available
PDB Entries
FDA labelNot Available
MSDSNot Available
Interactions
Drug InteractionsNot Available
Food InteractionsNot Available

Targets

Kind
Protein
Organism
Human
Pharmacological action
unknown
General Function:
Receptor binding
Specific Function:
Renin is a highly specific endopeptidase, whose only known function is to generate angiotensin I from angiotensinogen in the plasma, initiating a cascade of reactions that produce an elevation of blood pressure and increased sodium retention by the kidney.
Gene Name:
REN
Uniprot ID:
P00797
Molecular Weight:
45057.125 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 June 13, 2005 07:24 / Updated on September 16, 2013 17:19