(2R)-2-{[4-chloro-6-(ethylamino)-1,3,5-triazin-2-yl]amino}-2-methylbutanenitrile
Identification
- Name
- (2R)-2-{[4-chloro-6-(ethylamino)-1,3,5-triazin-2-yl]amino}-2-methylbutanenitrile
- Accession Number
- DB07552
- Description
- Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
Structure for (2R)-2-{[4-chloro-6-(ethylamino)-1,3,5-triazin-2-yl]amino}-2-methylbutanenitrile (DB07552)
- Weight
- Average: 254.719
Monoisotopic: 254.104672217 - Chemical Formula
- C10H15ClN6
- Synonyms
- Not Available
- External IDs
- DG-420315
Pharmacology
Accelerate your drug discovery research with the industry’s only fully connected ADMET dataset, ideal for:Accelerate your drug discovery research with our fully connected ADMET dataset- Indication
- Not Available
- Contraindications & Blackbox Warnings
Contraindications & Blackbox WarningsWith our commercial data, access important information on dangerous risks, contraindications, and adverse effects.Our Blackbox Warnings cover Risks, Contraindications, and Adverse Effects- Pharmacodynamics
- Not Available
- Mechanism of action
Target Actions Organism UPhotosynthetic reaction center cytochrome c subunit Not Available Rhodopseudomonas viridis UReaction center protein H chain Not Available Rhodopseudomonas viridis UReaction center protein L chain Not Available Rhodopseudomonas viridis UReaction center protein M chain Not Available Rhodopseudomonas viridis - 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
Reduce medical errorsand improve treatment outcomes with our comprehensive & structured data on drug adverse effects.Reduce medical errors & improve treatment outcomes with our adverse effects data- 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
Categories
- Drug Categories
- Not Available
- Classification
- Not classified
Chemical Identifiers
- UNII
- Not Available
- CAS number
- Not Available
- InChI Key
- IUCVBFHDSFSEIK-SNVBAGLBSA-N
- InChI
- InChI=1S/C10H15ClN6/c1-4-10(3,6-12)17-9-15-7(11)14-8(16-9)13-5-2/h4-5H2,1-3H3,(H2,13,14,15,16,17)/t10-/m1/s1
- IUPAC Name
- (2R)-2-{[4-chloro-6-(ethylimino)-1,6-dihydro-1,3,5-triazin-2-yl]amino}-2-methylbutanenitrile
- SMILES
- CCNC1=NC(Cl)=NC(NC(C)(CC)C#N)=N1
References
- General References
- Not Available
- External Links
- PDB Entries
- 7prc
Clinical Trials
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
Property Value Source Water Solubility 0.296 mg/mL ALOGPS logP 2.57 ALOGPS logP 1.43 ChemAxon logS -2.9 ALOGPS pKa (Strongest Acidic) 9.15 ChemAxon pKa (Strongest Basic) 7.38 ChemAxon Physiological Charge 1 ChemAxon Hydrogen Acceptor Count 6 ChemAxon Hydrogen Donor Count 2 ChemAxon Polar Surface Area 84.93 Å2 ChemAxon Rotatable Bond Count 4 ChemAxon Refractivity 66.27 m3·mol-1 ChemAxon Polarizability 25.97 Å3 ChemAxon Number of Rings 1 ChemAxon Bioavailability 1 ChemAxon Rule of Five Yes ChemAxon Ghose Filter Yes ChemAxon Veber's Rule No ChemAxon MDDR-like Rule No ChemAxon - Predicted ADMET Features
Property Value Probability Human Intestinal Absorption + 0.9907 Blood Brain Barrier + 0.7494 Caco-2 permeable - 0.5103 P-glycoprotein substrate Substrate 0.5809 P-glycoprotein inhibitor I Non-inhibitor 0.7602 P-glycoprotein inhibitor II Non-inhibitor 0.6406 Renal organic cation transporter Non-inhibitor 0.7868 CYP450 2C9 substrate Non-substrate 0.891 CYP450 2D6 substrate Non-substrate 0.7454 CYP450 3A4 substrate Non-substrate 0.5415 CYP450 1A2 substrate Inhibitor 0.728 CYP450 2C9 inhibitor Non-inhibitor 0.8123 CYP450 2D6 inhibitor Non-inhibitor 0.8595 CYP450 2C19 inhibitor Non-inhibitor 0.6933 CYP450 3A4 inhibitor Non-inhibitor 0.775 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.7851 Ames test Non AMES toxic 0.8083 Carcinogenicity Non-carcinogens 0.799 Biodegradation Not ready biodegradable 1.0 Rat acute toxicity 2.6748 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.886 hERG inhibition (predictor II) Non-inhibitor 0.8077
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
- Not Available
Targets
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- Kind
- Protein
- Organism
- Rhodopseudomonas viridis
- Pharmacological action
- Unknown
- General Function
- Iron ion binding
- Specific Function
- The reaction center of purple bacteria contains a tightly bound cytochrome molecule which re-reduces the photo oxidized primary electron donor.
- Gene Name
- pufC
- Uniprot ID
- P07173
- Uniprot Name
- Photosynthetic reaction center cytochrome c subunit
- Molecular Weight
- 39370.915 Da
References
- 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]
- Kind
- Protein
- Organism
- Rhodopseudomonas viridis
- Pharmacological action
- Unknown
- General Function
- Electron transporter, transferring electrons within the cyclic electron transport pathway of photosynthesis activity
- Specific Function
- The reaction center is a membrane-bound complex that mediates the initial photochemical event in the electron transfer process of photosynthesis.
- Gene Name
- puhA
- Uniprot ID
- P06008
- Uniprot Name
- Reaction center protein H chain
- Molecular Weight
- 28498.245 Da
References
- 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]
- Kind
- Protein
- Organism
- Rhodopseudomonas viridis
- Pharmacological action
- Unknown
- General Function
- Metal ion binding
- Specific Function
- The reaction center is a membrane-bound complex that mediates the initial photochemical event in the electron transfer process of photosynthesis.
- Gene Name
- pufL
- Uniprot ID
- P06009
- Uniprot Name
- Reaction center protein L chain
- Molecular Weight
- 30578.225 Da
References
- 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]
- Kind
- Protein
- Organism
- Rhodopseudomonas viridis
- Pharmacological action
- Unknown
- General Function
- Metal ion binding
- Specific Function
- The reaction center is a membrane-bound complex that mediates the initial photochemical event in the electron transfer process of photosynthesis.
- Gene Name
- pufM
- Uniprot ID
- P06010
- Uniprot Name
- Reaction center protein M chain
- Molecular Weight
- 36035.285 Da
References
- 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 21:23 / Updated on June 12, 2020 16:52