2-Methyl-3-(2-Aminothiazolo)Propanal

Identification

Name
2-Methyl-3-(2-Aminothiazolo)Propanal
Accession Number
DB03024  (EXPT01750)
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: 170.232
Monoisotopic: 170.051383642
Chemical Formula
C7H10N2OS
InChI Key
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][[email protected]](C)(CC1=CSC(N)=N1)C=O

Pharmacology

Indication
Not Available
Structured Indications
Not Available
Pharmacodynamics
Not Available
Mechanism of action
TargetActionsOrganism
UReninNot 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
5288557
PubChem Substance
46506107
ChemSpider
4450696

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 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 RuleNoChemAxon
MDDR-like RuleNoChemAxon
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)

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 2,4-disubstituted thiazoles. These are compounds containing a thiazole ring substituted at the positions 2 and 3.
Kingdom
Organic compounds
Super Class
Organoheterocyclic compounds
Class
Azoles
Sub Class
Thiazoles
Direct Parent
2,4-disubstituted thiazoles
Alternative Parents
2-amino-1,3-thiazoles / Heteroaromatic compounds / Azacyclic compounds / Primary amines / Organopnictogen compounds / Organic oxides / Hydrocarbon derivatives / Aldehydes
Substituents
2,4-disubstituted 1,3-thiazole / 1,3-thiazol-2-amine / Heteroaromatic compound / Azacycle / Organic nitrogen compound / Hydrocarbon derivative / Organic oxide / Organopnictogen compound / Organic oxygen compound / Primary amine
Molecular Framework
Aromatic heteromonocyclic compounds
External Descriptors
1,3-thiazole, propanals (CHEBI:43229)

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 b...
Gene Name
REN
Uniprot ID
P00797
Uniprot Name
Renin
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]

Drug created on June 13, 2005 07:24 / Updated on December 01, 2017 15:07