(2S)-1-[4-({4-[(2,5-Dichlorophenyl)amino]-2-pyrimidinyl}amino)phenoxy]-3-(dimethylamino)-2-propanol
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Identification
- Generic Name
- (2S)-1-[4-({4-[(2,5-Dichlorophenyl)amino]-2-pyrimidinyl}amino)phenoxy]-3-(dimethylamino)-2-propanol
- DrugBank Accession Number
- DB07755
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 448.346
Monoisotopic: 447.122880419 - Chemical Formula
- C21H23Cl2N5O2
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
Reduce drug development failure ratesBuild, train, & validate machine-learning modelswith evidence-based and structured datasets.Build, train, & validate predictive machine-learning models with structured datasets.- Contraindications & Blackbox Warnings
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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
- Classification
- Not classified
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- Not Available
- CAS number
- Not Available
- InChI Key
- GNLAGGCSJGJECE-INIZCTEOSA-N
- InChI
- InChI=1S/C21H23Cl2N5O2/c1-28(2)12-16(29)13-30-17-6-4-15(5-7-17)25-21-24-10-9-20(27-21)26-19-11-14(22)3-8-18(19)23/h3-11,16,29H,12-13H2,1-2H3,(H2,24,25,26,27)/t16-/m0/s1
- IUPAC Name
- (2S)-1-[4-({6-[(2,5-dichlorophenyl)imino]-1,6-dihydropyrimidin-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=CC(=N1)N([H])C1=C(Cl)C=CC(Cl)=C1
References
- General References
- Not Available
- External Links
- PubChem Compound
- 445953
- PubChem Substance
- 99444226
- ChemSpider
- 393433
- ZINC
- ZINC000003581441
- PDBe Ligand
- FBL
- PDB Entries
- 1h01
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 0.02 mg/mL ALOGPS logP 4.38 ALOGPS logP 3.83 Chemaxon logS -4.4 ALOGPS pKa (Strongest Acidic) 10.3 Chemaxon pKa (Strongest Basic) 8.75 Chemaxon Physiological Charge 2 Chemaxon Hydrogen Acceptor Count 7 Chemaxon Hydrogen Donor Count 3 Chemaxon Polar Surface Area 81.48 Å2 Chemaxon Rotatable Bond Count 8 Chemaxon Refractivity 123.28 m3·mol-1 Chemaxon Polarizability 47.28 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 + 0.9689 Blood Brain Barrier - 0.5075 Caco-2 permeable + 0.522 P-glycoprotein substrate Substrate 0.6666 P-glycoprotein inhibitor I Non-inhibitor 0.7073 P-glycoprotein inhibitor II Inhibitor 0.9174 Renal organic cation transporter Non-inhibitor 0.7376 CYP450 2C9 substrate Non-substrate 0.823 CYP450 2D6 substrate Non-substrate 0.793 CYP450 3A4 substrate Substrate 0.5622 CYP450 1A2 substrate Non-inhibitor 0.5124 CYP450 2C9 inhibitor Non-inhibitor 0.774 CYP450 2D6 inhibitor Non-inhibitor 0.5488 CYP450 2C19 inhibitor Non-inhibitor 0.6217 CYP450 3A4 inhibitor Non-inhibitor 0.6943 CYP450 inhibitory promiscuity High CYP Inhibitory Promiscuity 0.5917 Ames test Non AMES toxic 0.6503 Carcinogenicity Non-carcinogens 0.8644 Biodegradation Not ready biodegradable 1.0 Rat acute toxicity 2.3546 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.74 hERG inhibition (predictor II) Inhibitor 0.5861
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-0002-0000900000-e4130d5f5ec90294ede5 Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-002k-1118900000-62b191693c62e463f95f Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-008i-0009400000-cd65157d4c54f72b0676 Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-000y-9103300000-82656514aa9770f44497 Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-08fr-9003100000-b9574ba46d29bed074eb Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-001i-9004100000-d011dc9b61bb6d7f4309 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]- 191.51059 predictedDeepCCS 1.0 (2019) [M+H]+ 193.90614 predictedDeepCCS 1.0 (2019) [M+Na]+ 199.89894 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 21:25 / Updated at June 12, 2020 16:52