(2R)-1-(DIMETHYLAMINO)-3-{4-[(6-{[2-FLUORO-5-(TRIFLUOROMETHYL)PHENYL]AMINO}PYRIMIDIN-4-YL)AMINO]PHENOXY}PROPAN-2-OL
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Identification
- Generic Name
- (2R)-1-(DIMETHYLAMINO)-3-{4-[(6-{[2-FLUORO-5-(TRIFLUOROMETHYL)PHENYL]AMINO}PYRIMIDIN-4-YL)AMINO]PHENOXY}PROPAN-2-OL
- DrugBank Accession Number
- DB07054
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 465.4439
Monoisotopic: 465.178787825 - Chemical Formula
- C22H23F4N5O2
- 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 - 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 trifluoromethylbenzenes. These are organofluorine compounds that contain a benzene ring substituted with one or more trifluoromethyl groups.
- Kingdom
- Organic compounds
- Super Class
- Benzenoids
- Class
- Benzene and substituted derivatives
- Sub Class
- Trifluoromethylbenzenes
- Direct Parent
- Trifluoromethylbenzenes
- Alternative Parents
- Aniline and substituted anilines / Phenol ethers / Phenoxy compounds / Alkyl aryl ethers / Fluorobenzenes / Aminopyrimidines and derivatives / Imidolactams / Aryl fluorides / Heteroaromatic compounds / 1,2-aminoalcohols show 8 more
- Substituents
- 1,2-aminoalcohol / Alcohol / Alkyl aryl ether / Alkyl fluoride / Alkyl halide / Amine / Aminopyrimidine / Aniline or substituted anilines / Aromatic heteromonocyclic compound / Aryl fluoride show 24 more
- Molecular Framework
- Aromatic heteromonocyclic compounds
- External Descriptors
- organofluorine compound, aminopyrimidine (CHEBI:39946)
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- Not Available
- CAS number
- Not Available
- InChI Key
- OSCWQKTUILTARV-MRXNPFEDSA-N
- InChI
- InChI=1S/C22H23F4N5O2/c1-31(2)11-16(32)12-33-17-6-4-15(5-7-17)29-20-10-21(28-13-27-20)30-19-9-14(22(24,25)26)3-8-18(19)23/h3-10,13,16,32H,11-12H2,1-2H3,(H2,27,28,29,30)/t16-/m1/s1
- IUPAC Name
- (2R)-1-(dimethylamino)-3-{4-[(6-{[2-fluoro-5-(trifluoromethyl)phenyl]amino}pyrimidin-4-yl)amino]phenoxy}propan-2-ol
- SMILES
- [H][C@](O)(COC1=CC=C(NC2=NC=NC(NC3=C(F)C=CC(=C3)C(F)(F)F)=C2)C=C1)CN(C)C
References
- General References
- Not Available
- External Links
- PubChem Compound
- 448994
- PubChem Substance
- 99443525
- ChemSpider
- 395634
- ZINC
- ZINC000013537904
- PDBe Ligand
- 3FP
- PDB Entries
- 1v1k
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 0.0255 mg/mL ALOGPS logP 3.73 ALOGPS logP 4.37 Chemaxon logS -4.3 ALOGPS pKa (Strongest Acidic) 13.64 Chemaxon pKa (Strongest Basic) 8.7 Chemaxon Physiological Charge 1 Chemaxon Hydrogen Acceptor Count 7 Chemaxon Hydrogen Donor Count 3 Chemaxon Polar Surface Area 82.54 Å2 Chemaxon Rotatable Bond Count 10 Chemaxon Refractivity 116.96 m3·mol-1 Chemaxon Polarizability 45.08 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 + 0.8846 Blood Brain Barrier + 0.5238 Caco-2 permeable + 0.5051 P-glycoprotein substrate Substrate 0.6995 P-glycoprotein inhibitor I Non-inhibitor 0.5887 P-glycoprotein inhibitor II Inhibitor 0.9107 Renal organic cation transporter Non-inhibitor 0.8148 CYP450 2C9 substrate Non-substrate 0.8357 CYP450 2D6 substrate Non-substrate 0.789 CYP450 3A4 substrate Substrate 0.54 CYP450 1A2 substrate Non-inhibitor 0.5 CYP450 2C9 inhibitor Non-inhibitor 0.7442 CYP450 2D6 inhibitor Non-inhibitor 0.5058 CYP450 2C19 inhibitor Non-inhibitor 0.5388 CYP450 3A4 inhibitor Non-inhibitor 0.6384 CYP450 inhibitory promiscuity High CYP Inhibitory Promiscuity 0.7392 Ames test Non AMES toxic 0.6503 Carcinogenicity Non-carcinogens 0.862 Biodegradation Not ready biodegradable 1.0 Rat acute toxicity 2.4504 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9267 hERG inhibition (predictor II) Inhibitor 0.7241
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-014i-0000900000-3f15940ae942eb7208c2 Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-03dj-1107900000-4453fc1c645cd115f117 Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-0537-5006900000-dc586af8d3ed27735cad Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-0006-9105100000-8b71a419e5f9106c36b6 Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-08fr-9002100000-41dca4ab1c78520e2862 Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-01t9-0918200000-20af4fa885b096b401d6 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]- 200.7006 predictedDeepCCS 1.0 (2019) [M+H]+ 203.09618 predictedDeepCCS 1.0 (2019) [M+Na]+ 209.00871 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]
Drug created at September 15, 2010 21:18 / Updated at June 12, 2020 16:52