(2R)-2-{[4-(benzylamino)-8-(1-methylethyl)pyrazolo[1,5-a][1,3,5]triazin-2-yl]amino}butan-1-ol
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Identification
- Generic Name
- (2R)-2-{[4-(benzylamino)-8-(1-methylethyl)pyrazolo[1,5-a][1,3,5]triazin-2-yl]amino}butan-1-ol
- DrugBank Accession Number
- DB08285
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 354.4493
Monoisotopic: 354.216809484 - Chemical Formula
- C19H26N6O
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
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- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism UCyclin-dependent kinase 2 Not Available Humans UCyclin-A2 Not Available Humans - 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 2-benzylamino-s-triazines. These are aromatic heterocyclic compounds containing a S-triazine ring, which is N-substituted at the 2-position with a benzylamine.
- Kingdom
- Organic compounds
- Super Class
- Organoheterocyclic compounds
- Class
- Triazines
- Sub Class
- Aminotriazines
- Direct Parent
- 2-benzylamino-s-triazines
- Alternative Parents
- Pyrazolotriazines / Pyrazolo[1,5-a][1,3,5]triazines / Benzylamines / 1,3,5-triazine-2,4-diamines / Secondary alkylarylamines / 1,3,5-triazines / Pyrazoles / Heteroaromatic compounds / Azacyclic compounds / Primary alcohols show 2 more
- Substituents
- 1,3,5-triazine / 2,4-diamine-s-triazine / 2-benzylamino-s-triazine / Alcohol / Amine / Aromatic heteropolycyclic compound / Azacycle / Azole / Benzenoid / Benzylamine show 14 more
- Molecular Framework
- Aromatic heteropolycyclic compounds
- External Descriptors
- Not Available
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- Not Available
- CAS number
- Not Available
- InChI Key
- SQUNOCMDMIQIQK-OAHLLOKOSA-N
- InChI
- InChI=1S/C19H26N6O/c1-4-15(12-26)22-18-23-17-16(13(2)3)11-21-25(17)19(24-18)20-10-14-8-6-5-7-9-14/h5-9,11,13,15,26H,4,10,12H2,1-3H3,(H2,20,22,23,24)/t15-/m1/s1
- IUPAC Name
- (2R)-2-{[4-(benzylamino)-8-(propan-2-yl)pyrazolo[1,5-a][1,3,5]triazin-2-yl]amino}butan-1-ol
- SMILES
- [H][C@@](CC)(CO)NC1=NC2=C(C=NN2C(NCC2=CC=CC=C2)=N1)C(C)C
References
- General References
- Not Available
- External Links
- PDB Entries
- 3dog
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 0.0132 mg/mL ALOGPS logP 3.21 ALOGPS logP 3.49 Chemaxon logS -4.4 ALOGPS pKa (Strongest Acidic) 13.32 Chemaxon pKa (Strongest Basic) 2.77 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 6 Chemaxon Hydrogen Donor Count 3 Chemaxon Polar Surface Area 87.37 Å2 Chemaxon Rotatable Bond Count 8 Chemaxon Refractivity 116.79 m3·mol-1 Chemaxon Polarizability 40.38 Å3 Chemaxon Number of Rings 3 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter Yes Chemaxon Veber's Rule No Chemaxon MDDR-like Rule Yes Chemaxon - Predicted ADMET Features
Property Value Probability Human Intestinal Absorption + 1.0 Blood Brain Barrier + 0.5268 Caco-2 permeable - 0.5874 P-glycoprotein substrate Substrate 0.7894 P-glycoprotein inhibitor I Non-inhibitor 0.7647 P-glycoprotein inhibitor II Non-inhibitor 0.8771 Renal organic cation transporter Non-inhibitor 0.8042 CYP450 2C9 substrate Non-substrate 0.8358 CYP450 2D6 substrate Non-substrate 0.7949 CYP450 3A4 substrate Non-substrate 0.571 CYP450 1A2 substrate Inhibitor 0.8323 CYP450 2C9 inhibitor Inhibitor 0.6138 CYP450 2D6 inhibitor Non-inhibitor 0.5727 CYP450 2C19 inhibitor Non-inhibitor 0.8761 CYP450 3A4 inhibitor Non-inhibitor 0.6882 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.8829 Ames test Non AMES toxic 0.6384 Carcinogenicity Non-carcinogens 0.7073 Biodegradation Not ready biodegradable 1.0 Rat acute toxicity 2.6033 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.7847 hERG inhibition (predictor II) Non-inhibitor 0.7439
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-0a4i-0009000000-981957b03ffd597e9c81 Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-0udi-0039000000-74a123a33cefd525e79c Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-0a4i-0009000000-cb6d7388e3de4a4d216b Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-03xr-1393000000-4cc0b9e8c8edc820a4db Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-0550-0592000000-c487aac2d4afbc184523 Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-08ir-3960000000-6d6f6e307a192da37210 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]- 183.23042 predictedDeepCCS 1.0 (2019) [M+H]+ 185.58842 predictedDeepCCS 1.0 (2019) [M+Na]+ 192.15427 predictedDeepCCS 1.0 (2019)
Targets
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1. DetailsCyclin-dependent kinase 2
- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Unknown
- General Function
- Metal ion binding
- Specific Function
- Serine/threonine-protein kinase involved in the control of the cell cycle; essential for meiosis, but dispensable for mitosis. Phosphorylates CTNNB1, USP37, p53/TP53, NPM1, CDK7, RB1, BRCA2, MYC, N...
- Gene Name
- CDK2
- Uniprot ID
- P24941
- Uniprot Name
- Cyclin-dependent kinase 2
- Molecular Weight
- 33929.215 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. DetailsCyclin-A2
- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Unknown
- General Function
- Not Available
- Specific Function
- Essential for the control of the cell cycle at the G1/S (start) and the G2/M (mitosis) transitions.
- Gene Name
- CCNA2
- Uniprot ID
- P20248
- Uniprot Name
- Cyclin-A2
- Molecular Weight
- 48550.365 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 21:30 / Updated at June 12, 2020 16:52