(2S)-1-{4-[(4-Anilino-5-bromo-2-pyrimidinyl)amino]phenoxy}-3-(dimethylamino)-2-propanol
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Identification
- Generic Name
- (2S)-1-{4-[(4-Anilino-5-bromo-2-pyrimidinyl)amino]phenoxy}-3-(dimethylamino)-2-propanol
- DrugBank Accession Number
- DB07501
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 458.352
Monoisotopic: 457.111337684 - Chemical Formula
- C21H24BrN5O2
- 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 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
- Aniline and substituted anilines / Phenoxy compounds / Alkyl aryl ethers / Aminopyrimidines and derivatives / Halopyrimidines / Aryl bromides / Imidolactams / Heteroaromatic compounds / 1,2-aminoalcohols / Secondary alcohols show 6 more
- Substituents
- 1,2-aminoalcohol / Alcohol / Alkyl aryl ether / Amine / Aminopyrimidine / Aniline or substituted anilines / Aromatic heteromonocyclic compound / Aryl bromide / Aryl halide / Azacycle show 21 more
- Molecular Framework
- Aromatic heteromonocyclic compounds
- External Descriptors
- organobromine compound, aminopyrimidine (CHEBI:47281)
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- Not Available
- CAS number
- Not Available
- InChI Key
- MEIJADBULOETOV-KRWDZBQOSA-N
- InChI
- InChI=1S/C21H24BrN5O2/c1-27(2)13-17(28)14-29-18-10-8-16(9-11-18)25-21-23-12-19(22)20(26-21)24-15-6-4-3-5-7-15/h3-12,17,28H,13-14H2,1-2H3,(H2,23,24,25,26)/t17-/m0/s1
- IUPAC Name
- (2S)-1-(4-{[5-bromo-4-(phenylamino)pyrimidin-2-yl]amino}phenoxy)-3-(dimethylamino)propan-2-ol
- SMILES
- [H]N(C1=CC=C(OC[C@@H](O)CN(C)C)C=C1)C1=NC=C(Br)C(=N1)N([H])C1=CC=CC=C1
References
- General References
- Not Available
- External Links
- PubChem Compound
- 445958
- PubChem Substance
- 99443972
- ChemSpider
- 393438
- ZINC
- ZINC000003581433
- PDBe Ligand
- BWP
- PDB Entries
- 1h08
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 0.035 mg/mL ALOGPS logP 3.83 ALOGPS logP 4.2 Chemaxon logS -4.1 ALOGPS pKa (Strongest Acidic) 13.85 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 9 Chemaxon Refractivity 118.02 m3·mol-1 Chemaxon Polarizability 46.4 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 + 0.9559 Blood Brain Barrier - 0.5576 Caco-2 permeable + 0.5135 P-glycoprotein substrate Substrate 0.6789 P-glycoprotein inhibitor I Non-inhibitor 0.5869 P-glycoprotein inhibitor II Inhibitor 0.9298 Renal organic cation transporter Non-inhibitor 0.7383 CYP450 2C9 substrate Non-substrate 0.8529 CYP450 2D6 substrate Non-substrate 0.7957 CYP450 3A4 substrate Substrate 0.5236 CYP450 1A2 substrate Inhibitor 0.5432 CYP450 2C9 inhibitor Non-inhibitor 0.722 CYP450 2D6 inhibitor Non-inhibitor 0.5314 CYP450 2C19 inhibitor Non-inhibitor 0.6006 CYP450 3A4 inhibitor Non-inhibitor 0.7024 CYP450 inhibitory promiscuity High CYP Inhibitory Promiscuity 0.6201 Ames test Non AMES toxic 0.636 Carcinogenicity Non-carcinogens 0.8816 Biodegradation Not ready biodegradable 1.0 Rat acute toxicity 2.3669 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.8155 hERG inhibition (predictor II) Inhibitor 0.6061
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-0000900000-12bff7a8a37357dd9a60 Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-0a4r-2109800000-ca6721fb4e3b79f54334 Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-001m-0009400000-e58c29bed9c8fc2f1f15 Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-004i-9001000000-63b869f95443a9fd293b Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-0bt9-9003100000-c1667038ce1991606327 Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-056r-4039100000-9cc1e13b622d539911ad 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]- 192.39442 predictedDeepCCS 1.0 (2019) [M+H]+ 194.75244 predictedDeepCCS 1.0 (2019) [M+Na]+ 200.92435 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 21:23 / Updated at June 12, 2020 16:52