Identification
Name2-(4-CARCOXY-5-ISOPROPYLTHIAZOLYL)BENZOPIPERIDINE
Accession NumberDB08192
TypeSmall Molecule
GroupsExperimental
DescriptionNot Available
Structure
Thumb
SynonymsNot Available
External IDs Not Available
Product Ingredients 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
CategoriesNot Available
UNIINot Available
CAS numberNot Available
WeightAverage: 302.391
Monoisotopic: 302.10889852
Chemical FormulaC16H18N2O2S
InChI KeyHCUGCUQZFBURHR-LBPRGKRZSA-N
InChI
InChI=1S/C16H18N2O2S/c1-9(2)14-13(16(19)20)18-15(21-14)12-7-10-5-3-4-6-11(10)8-17-12/h3-6,9,12,17H,7-8H2,1-2H3,(H,19,20)/t12-/m0/s1
IUPAC Name
5-(propan-2-yl)-2-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]-1,3-thiazole-4-carboxylic acid
SMILES
[H][C@]1(CC2=C(CN1)C=CC=C2)C1=NC(C(O)=O)=C(S1)C(C)C
Pharmacology
IndicationNot Available
Structured Indications Not Available
PharmacodynamicsNot Available
Mechanism of action
TargetKindPharmacological actionActionsOrganismUniProt ID
Proto-oncogene tyrosine-protein kinase SrcProteinunknownNot AvailableHumanP12931 details
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
Pharmacogenomic Effects/ADRs Not Available
Interactions
Drug Interactions Not Available
Food InteractionsNot Available
References
Synthesis ReferenceNot Available
General ReferencesNot Available
External Links
ATC CodesNot Available
AHFS CodesNot Available
PDB EntriesNot Available
FDA labelNot Available
MSDSNot Available
Clinical Trials
Clinical Trials Not Available
Pharmacoeconomics
ManufacturersNot Available
PackagersNot Available
Dosage formsNot Available
PricesNot Available
PatentsNot Available
Properties
StateSolid
Experimental PropertiesNot Available
Predicted Properties
PropertyValueSource
Water Solubility0.00974 mg/mLALOGPS
logP1.09ALOGPS
logP1.19ChemAxon
logS-4.5ALOGPS
pKa (Strongest Acidic)2.52ChemAxon
pKa (Strongest Basic)7.18ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area62.22 Å2ChemAxon
Rotatable Bond Count3ChemAxon
Refractivity82.45 m3·mol-1ChemAxon
Polarizability33.11 Å3ChemAxon
Number of Rings3ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted ADMET features
PropertyValueProbability
Human Intestinal Absorption+0.992
Blood Brain Barrier+0.5505
Caco-2 permeable-0.6147
P-glycoprotein substrateSubstrate0.7469
P-glycoprotein inhibitor INon-inhibitor0.8627
P-glycoprotein inhibitor IINon-inhibitor0.9468
Renal organic cation transporterNon-inhibitor0.8335
CYP450 2C9 substrateNon-substrate0.7639
CYP450 2D6 substrateNon-substrate0.7828
CYP450 3A4 substrateNon-substrate0.5673
CYP450 1A2 substrateInhibitor0.6856
CYP450 2C9 inhibitorNon-inhibitor0.7292
CYP450 2D6 inhibitorNon-inhibitor0.8281
CYP450 2C19 inhibitorNon-inhibitor0.535
CYP450 3A4 inhibitorNon-inhibitor0.919
CYP450 inhibitory promiscuityHigh CYP Inhibitory Promiscuity0.5857
Ames testNon AMES toxic0.8324
CarcinogenicityNon-carcinogens0.8692
BiodegradationNot ready biodegradable1.0
Rat acute toxicity2.5549 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9958
hERG inhibition (predictor II)Non-inhibitor0.6627
ADMET data is predicted using admetSAR, a free tool for evaluating chemical ADMET properties. (23092397 )
Spectra
Mass Spec (NIST)Not Available
SpectraNot Available
Taxonomy
DescriptionThis compound belongs to the class of chemical entities known as tetrahydroisoquinolines. These are tetrahydrogenated isoquinoline derivatives.
KingdomChemical entities
Super ClassOrganic compounds
ClassOrganoheterocyclic compounds
Sub ClassTetrahydroisoquinolines
Direct ParentTetrahydroisoquinolines
Alternative ParentsThiazolecarboxylic acids and derivatives / 2,4,5-trisubstituted thiazoles / Aralkylamines / Benzenoids / Heteroaromatic compounds / Amino acids / Monocarboxylic acids and derivatives / Dialkylamines / Carboxylic acids / Azacyclic compounds
SubstituentsTetrahydroisoquinoline / 2,4,5-trisubstituted 1,3-thiazole / Thiazolecarboxylic acid or derivatives / Aralkylamine / Benzenoid / Azole / Thiazole / Heteroaromatic compound / Amino acid / Amino acid or derivatives
Molecular FrameworkAromatic heteropolycyclic compounds
External Descriptorsisoquinolines, 1,3-thiazolemonocarboxylic acid (CHEBI:44093 )

Targets

Kind
Protein
Organism
Human
Pharmacological action
unknown
General Function:
Sh3/sh2 adaptor activity
Specific Function:
Non-receptor protein tyrosine kinase which is activated following engagement of many different classes of cellular receptors including immune response receptors, integrins and other adhesion receptors, receptor protein tyrosine kinases, G protein-coupled receptors as well as cytokine receptors. Participates in signaling pathways that control a diverse spectrum of biological activities including...
Gene Name:
SRC
Uniprot ID:
P12931
Uniprot Name:
Proto-oncogene tyrosine-protein kinase Src
Molecular Weight:
59834.295 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 September 15, 2010 15:29 / Updated on June 11, 2017 21:15