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

Identification

Generic Name
2-Methyl-3-(2-Aminothiazolo)Propanal
DrugBank Accession Number
DB03024
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
Weight
Average: 170.232
Monoisotopic: 170.051383642
Chemical Formula
C7H10N2OS
Synonyms
Not Available

Pharmacology

Indication

Not Available

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Pharmacodynamics

Not Available

Mechanism of action
TargetActionsOrganism
UReninNot 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 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
1,3-thiazol-2-amine / 2,4-disubstituted 1,3-thiazole / Aldehyde / Amine / Aromatic heteromonocyclic compound / Azacycle / Carbonyl group / Heteroaromatic compound / Hydrocarbon derivative / Organic nitrogen compound
Molecular Framework
Aromatic heteromonocyclic compounds
External Descriptors
1,3-thiazole, propanals (CHEBI:43229)
Affected organisms
Not Available

Chemical Identifiers

UNII
Not Available
CAS number
Not Available
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][C@](C)(CC1=CSC(N)=N1)C=O

References

General References
Not Available
PubChem Compound
5288557
PubChem Substance
46506107
ChemSpider
4450696
ZINC
ZINC000006792091

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 Solubility2.37 mg/mLALOGPS
logP1.19ALOGPS
logP0.83Chemaxon
logS-1.9ALOGPS
pKa (Strongest Acidic)16.66Chemaxon
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-MSsplash10-01ox-7900000000-538e24dddeb37058c570
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-00di-1900000000-441e5c16660fc116180a
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-014i-0900000000-0a31f86dafe1e3651407
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-0w2c-1900000000-ee7dc9aef3232f122b4c
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-000l-5900000000-56d75ac57842e1c5fc6b
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-0006-9000000000-66d69a710af30d6975db
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-05gm-9100000000-6d188cc6c9eb0eb64fc1
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]-135.16783
predicted
DeepCCS 1.0 (2019)
[M+H]+137.5634
predicted
DeepCCS 1.0 (2019)
[M+Na]+144.37038
predicted
DeepCCS 1.0 (2019)

Targets

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Kind
Protein
Organism
Humans
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. [Article]

Drug created at June 13, 2005 13:24 / Updated at June 12, 2020 16:52