6,6-DIMETHYL-1-[3-(2,4,5-TRICHLOROPHENOXY)PROPOXY]-1,6-DIHYDRO-1,3,5-TRIAZINE-2,4-DIAMINE

Identification

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Name
6,6-DIMETHYL-1-[3-(2,4,5-TRICHLOROPHENOXY)PROPOXY]-1,6-DIHYDRO-1,3,5-TRIAZINE-2,4-DIAMINE
Accession Number
DB08734
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: 394.684
Monoisotopic: 393.052607966
Chemical Formula
C14H18Cl3N5O2
InChI Key
MJZJYWCQPMNPRM-UHFFFAOYSA-N
InChI
InChI=1S/C14H18Cl3N5O2/c1-14(2)21-12(18)20-13(19)22(14)24-5-3-4-23-11-7-9(16)8(15)6-10(11)17/h6-7H,3-5H2,1-2H3,(H4,18,19,20,21)
IUPAC Name
6,6-dimethyl-1-[3-(2,4,5-trichlorophenoxy)propoxy]-1,6-dihydro-1,3,5-triazine-2,4-diamine
SMILES
CC1(C)N=C(N)N=C(N)N1OCCCOC1=CC(Cl)=C(Cl)C=C1Cl

Pharmacology

Indication
Not Available
Pharmacodynamics
Not Available
Mechanism of action
TargetActionsOrganism
UThymidylate synthaseNot 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
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

References

General References
Not Available
External Links
PubChem Compound
121750
PubChem Substance
99445205
ChemSpider
108629
BindingDB
18793
ChEMBL
CHEMBL129788
HET
WRA
PDB Entries
1j3i / 1j3k / 3rg9

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 Solubility0.032 mg/mLALOGPS
logP2.92ALOGPS
logP2.8ChemAxon
logS-4.1ALOGPS
pKa (Strongest Acidic)20ChemAxon
pKa (Strongest Basic)7.27ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count7ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area98.46 Å2ChemAxon
Rotatable Bond Count6ChemAxon
Refractivity94.32 m3·mol-1ChemAxon
Polarizability38 Å3ChemAxon
Number of Rings2ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted ADMET features
PropertyValueProbability
Human Intestinal Absorption+0.985
Blood Brain Barrier+0.8954
Caco-2 permeable-0.5561
P-glycoprotein substrateSubstrate0.6428
P-glycoprotein inhibitor INon-inhibitor0.5753
P-glycoprotein inhibitor IIInhibitor0.6152
Renal organic cation transporterInhibitor0.533
CYP450 2C9 substrateNon-substrate0.7802
CYP450 2D6 substrateNon-substrate0.8005
CYP450 3A4 substrateSubstrate0.6447
CYP450 1A2 substrateNon-inhibitor0.5661
CYP450 2C9 inhibitorNon-inhibitor0.6731
CYP450 2D6 inhibitorNon-inhibitor0.7143
CYP450 2C19 inhibitorNon-inhibitor0.5082
CYP450 3A4 inhibitorNon-inhibitor0.7397
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.6052
Ames testNon AMES toxic0.5651
CarcinogenicityNon-carcinogens0.8364
BiodegradationNot ready biodegradable0.9967
Rat acute toxicity2.6375 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.8017
hERG inhibition (predictor II)Non-inhibitor0.5163
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 phenol ethers. These are aromatic compounds containing an ether group substituted with a benzene ring.
Kingdom
Organic compounds
Super Class
Benzenoids
Class
Phenol ethers
Sub Class
Not Available
Direct Parent
Phenol ethers
Alternative Parents
Phenoxy compounds / Chlorobenzenes / Aminotriazines / Alkyl aryl ethers / Aryl chlorides / 1,3,5-triazines / Guanidines / Propargyl-type 1,3-dipolar organic compounds / Carboximidamides / Azacyclic compounds
show 4 more
Substituents
Phenoxy compound / Phenol ether / Alkyl aryl ether / Aminotriazine / Chlorobenzene / Halobenzene / Aryl chloride / Aryl halide / Monocyclic benzene moiety / 1,3,5-triazine
show 18 more
Molecular Framework
Aromatic heteromonocyclic compounds
External Descriptors
Not Available

Targets

Kind
Protein
Organism
Humans
Pharmacological action
Unknown
General Function
Thymidylate synthase activity
Specific Function
Contributes to the de novo mitochondrial thymidylate biosynthesis pathway.
Gene Name
TYMS
Uniprot ID
P04818
Uniprot Name
Thymidylate synthase
Molecular Weight
35715.65 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 15:34 / Updated on September 02, 2019 18:58