NAV

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

Identification

Generic Name
6,6-DIMETHYL-1-[3-(2,4,5-TRICHLOROPHENOXY)PROPOXY]-1,6-DIHYDRO-1,3,5-TRIAZINE-2,4-DIAMINE
DrugBank Accession Number
DB08734
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
3D
Similar Structures
Weight
Average: 394.684
Monoisotopic: 393.052607966
Chemical Formula
C14H18Cl3N5O2
Synonyms
Not Available
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Pharmacology

Indication

Not Available

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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

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 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
1,3,5-triazine / Alkyl aryl ether / Aminotriazine / Aromatic heteromonocyclic compound / Aryl chloride / Aryl halide / Azacycle / Carboximidamide / Chlorobenzene / Ether
show 18 more
Molecular Framework
Aromatic heteromonocyclic compounds
External Descriptors
Not Available
Affected organisms
Not Available

Chemical Identifiers

UNII
Not Available
CAS number
Not Available
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

References

General References
Not Available
PubChem Compound
121750
PubChem Substance
99445205
ChemSpider
108629
BindingDB
18793
ChEMBL
CHEMBL129788
ZINC
ZINC000003581056
PDBe Ligand
WRA
PDB Entries
1j3i / 1j3k / 3rg9

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 Solubility0.032 mg/mLALOGPS
logP2.92ALOGPS
logP2.8Chemaxon
logS-4.1ALOGPS
pKa (Strongest Acidic)15.12Chemaxon
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-MSsplash10-0007-3911000000-dc818267ff2df53b92ac
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-0006-0009000000-b3ff2066449bb86c06bf
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-0006-0009000000-73d64281f247da80bdcf
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-0006-0419000000-f905e301c80f910ff4c6
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-052f-4419000000-d280fe399b56070357d1
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-052u-1953000000-00d2776a32598fa680ab
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-0006-3913000000-012cc1a079c75ad59689
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]-177.72664
predicted
DeepCCS 1.0 (2019)
[M+H]+180.08464
predicted
DeepCCS 1.0 (2019)
[M+Na]+186.7134
predicted
DeepCCS 1.0 (2019)

Targets

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Details1. Thymidylate synthase
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. [Article]

Drug created at September 15, 2010 21:34 / Updated at June 12, 2020 16:52