5-[1-(3,4-Dimethoxy-Benzoyl)-1,2,3,4-Tetrahydro-Quinolin-6-Yl]-6-Methyl-3,6-Dihydro-[1,3,4]Thiadiazin-2-One

Identification

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Name
5-[1-(3,4-Dimethoxy-Benzoyl)-1,2,3,4-Tetrahydro-Quinolin-6-Yl]-6-Methyl-3,6-Dihydro-[1,3,4]Thiadiazin-2-One
Accession Number
DB03944  (EXPT01339)
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: 425.501
Monoisotopic: 425.140926929
Chemical Formula
C22H23N3O4S
InChI Key
IZLRMTJLQCLMKF-CYBMUJFWSA-N
InChI
InChI=1S/C22H23N3O4S/c1-13-20(23-24-22(27)30-13)15-6-8-17-14(11-15)5-4-10-25(17)21(26)16-7-9-18(28-2)19(12-16)29-3/h6-9,11-13H,4-5,10H2,1-3H3,(H,24,27)/t13-/m1/s1
IUPAC Name
(6R)-5-[1-(3,4-dimethoxybenzoyl)-1,2,3,4-tetrahydroquinolin-6-yl]-6-methyl-3,6-dihydro-2H-1,3,4-thiadiazin-2-one
SMILES
[H][C@]1(C)SC(=O)NN=C1C1=CC2=C(C=C1)N(CCC2)C(=O)C1=CC(OC)=C(OC)C=C1

Pharmacology

Indication
Not Available
Pharmacodynamics
Not Available
Mechanism of action
TargetActionsOrganism
UTroponin C, slow skeletal and cardiac musclesNot 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
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
446286
PubChem Substance
46508463
ChemSpider
393684
HET
EMD
PDB Entries
1ih0

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 Solubility0.0197 mg/mLALOGPS
logP3.61ALOGPS
logP3.41ChemAxon
logS-4.3ALOGPS
pKa (Strongest Acidic)11.36ChemAxon
pKa (Strongest Basic)0.62ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area80.23 Å2ChemAxon
Rotatable Bond Count4ChemAxon
Refractivity116.87 m3·mol-1ChemAxon
Polarizability45.89 Å3ChemAxon
Number of Rings4ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted ADMET features
PropertyValueProbability
Human Intestinal Absorption+0.9727
Blood Brain Barrier+0.8782
Caco-2 permeable-0.5089
P-glycoprotein substrateSubstrate0.5786
P-glycoprotein inhibitor IInhibitor0.8086
P-glycoprotein inhibitor IIInhibitor0.7574
Renal organic cation transporterNon-inhibitor0.699
CYP450 2C9 substrateNon-substrate0.8313
CYP450 2D6 substrateNon-substrate0.7675
CYP450 3A4 substrateSubstrate0.7357
CYP450 1A2 substrateNon-inhibitor0.6131
CYP450 2C9 inhibitorInhibitor0.7557
CYP450 2D6 inhibitorNon-inhibitor0.9316
CYP450 2C19 inhibitorNon-inhibitor0.5253
CYP450 3A4 inhibitorInhibitor0.5248
CYP450 inhibitory promiscuityHigh CYP Inhibitory Promiscuity0.566
Ames testNon AMES toxic0.5271
CarcinogenicityNon-carcinogens0.7815
BiodegradationNot ready biodegradable0.9973
Rat acute toxicity2.4888 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9607
hERG inhibition (predictor II)Inhibitor0.7141
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 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 hydroquinolines. These are derivatives of quinoline in which in which at least one double bond in the quinoline moiety are reduced by adding two hydrogen atoms.
Kingdom
Organic compounds
Super Class
Organoheterocyclic compounds
Class
Quinolines and derivatives
Sub Class
Hydroquinolines
Direct Parent
Hydroquinolines
Alternative Parents
Dimethoxybenzenes / Benzamides / Phenoxy compounds / Benzoyl derivatives / Anisoles / Alkyl aryl ethers / Tertiary carboxylic acid amides / Organic carbonic acids and derivatives / Azacyclic compounds / Organopnictogen compounds
show 4 more
Substituents
Tetrahydroquinoline / Dimethoxybenzene / O-dimethoxybenzene / Benzoic acid or derivatives / Benzamide / Methoxybenzene / Anisole / Phenoxy compound / Phenol ether / Benzoyl
show 18 more
Molecular Framework
Aromatic heteropolycyclic compounds
External Descriptors
Not Available

Targets

Kind
Protein
Organism
Humans
Pharmacological action
Unknown
General Function
Troponin t binding
Specific Function
Troponin is the central regulatory protein of striated muscle contraction. Tn consists of three components: Tn-I which is the inhibitor of actomyosin ATPase, Tn-T which contains the binding site fo...
Gene Name
TNNC1
Uniprot ID
P63316
Uniprot Name
Troponin C, slow skeletal and cardiac muscles
Molecular Weight
18402.36 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 June 04, 2019 05:58