(2S)-2-{[4-chloro-6-(ethylamino)-1,3,5-triazin-2-yl]amino}-2-methylbutanenitrile
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Identification
- Generic Name
- (2S)-2-{[4-chloro-6-(ethylamino)-1,3,5-triazin-2-yl]amino}-2-methylbutanenitrile
- DrugBank Accession Number
- DB07551
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 254.719
Monoisotopic: 254.104672217 - Chemical Formula
- C10H15ClN6
- Synonyms
- Not Available
- External IDs
- DG-420314
Pharmacology
- Indication
Not Available
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- 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
- Improve decision support & research outcomesWith structured adverse effects data, including: blackbox warnings, adverse reactions, warning & precautions, & incidence rates. View sample adverse effects data in our new Data Library!Improve decision support & research outcomes with our structured adverse effects data.
- 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 1,3,5-triazine-2,4-diamines. These are aromatic compounds containing a 1,3,5-triazine ring which is 2,4-disusbtituted wit amine groups.
- Kingdom
- Organic compounds
- Super Class
- Organoheterocyclic compounds
- Class
- Triazines
- Sub Class
- Aminotriazines
- Direct Parent
- 1,3,5-triazine-2,4-diamines
- Alternative Parents
- Secondary alkylarylamines / N-aliphatic s-triazines / Chloro-s-triazines / Aryl chlorides / Heteroaromatic compounds / Nitriles / Azacyclic compounds / Organopnictogen compounds / Organochlorides / Hydrocarbon derivatives
- Substituents
- 1,3,5-triazine / 2,4-diamine-s-triazine / Amine / Aromatic heteromonocyclic compound / Aryl chloride / Aryl halide / Azacycle / Carbonitrile / Chloro-s-triazine / Halo-s-triazine
- Molecular Framework
- Aromatic heteromonocyclic compounds
- External Descriptors
- 2-\{[4-chloro-6-(ethylamino)-1,3,5-triazin-2-yl]amino\}-2-methylbutanenitrile (CHEBI:48786)
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- Not Available
- CAS number
- Not Available
- InChI Key
- IUCVBFHDSFSEIK-JTQLQIEISA-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-/m0/s1
- IUPAC Name
- 2-{[4-chloro-6-(ethylamino)-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
- 6prc
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 2.48 Chemaxon logS -2.9 ALOGPS pKa (Strongest Acidic) 14.4 Chemaxon pKa (Strongest Basic) 0.57 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 6 Chemaxon Hydrogen Donor Count 2 Chemaxon Polar Surface Area 86.52 Å2 Chemaxon Rotatable Bond Count 5 Chemaxon Refractivity 71.84 m3·mol-1 Chemaxon Polarizability 26 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
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS splash10-004i-6590000000-8edcf82660fa591356c3 Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-0a4i-0090000000-527ccdcb23cab5e250c3 Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-0udi-0690000000-e96ef6c228148fdde3e6 Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-0a4i-2490000000-3212843268cf611a5ae3 Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-001i-9400000000-bd10d465e914ead81698 Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-0apj-3900000000-d33980394bc909fbece9 Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-001i-9300000000-d817a3dd02ce1fafbe21 Predicted 1H NMR Spectrum 1D NMR Not Applicable Predicted 13C NMR Spectrum 1D NMR Not Applicable - Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 154.3602 predictedDeepCCS 1.0 (2019) [M+H]+ 156.7182 predictedDeepCCS 1.0 (2019) [M+Na]+ 162.81136 predictedDeepCCS 1.0 (2019)
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. [Article]
2. DetailsReaction center protein H chain
- 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. [Article]
3. DetailsReaction center protein L chain
- 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. [Article]
4. DetailsReaction center protein M chain
- 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. [Article]
Drug created at September 15, 2010 21:23 / Updated at June 12, 2020 16:52