4-(2,5-Dichloro-Thiophen-3-Yl)-Pyrimidin-2-Ylamine
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Identification
- Generic Name
- 4-(2,5-Dichloro-Thiophen-3-Yl)-Pyrimidin-2-Ylamine
- DrugBank Accession Number
- DB03019
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 246.116
Monoisotopic: 244.958123279 - Chemical Formula
- C8H5Cl2N3S
- 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 2,3,5-trisubstituted thiophenes. These are organic compounds containing a thiophene that is trisubstituted at the C-2, C3- and C5-positions.
- Kingdom
- Organic compounds
- Super Class
- Organoheterocyclic compounds
- Class
- Thiophenes
- Sub Class
- 2,3,5-trisubstituted thiophenes
- Direct Parent
- 2,3,5-trisubstituted thiophenes
- Alternative Parents
- Aminopyrimidines and derivatives / Aryl chlorides / Heteroaromatic compounds / Azacyclic compounds / Primary amines / Organopnictogen compounds / Organochlorides / Hydrocarbon derivatives
- Substituents
- 2,3,5-trisubstituted thiophene / Amine / Aminopyrimidine / Aromatic heteromonocyclic compound / Aryl chloride / Aryl halide / Azacycle / Heteroaromatic compound / Hydrocarbon derivative / Organic nitrogen compound
- Molecular Framework
- Aromatic heteromonocyclic compounds
- External Descriptors
- aminopyrimidine, organochlorine compound, thiophenes (CHEBI:47321)
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- Not Available
- CAS number
- Not Available
- InChI Key
- PAPYICJQRHSQGK-UHFFFAOYSA-N
- InChI
- InChI=1S/C8H5Cl2N3S/c9-6-3-4(7(10)14-6)5-1-2-12-8(11)13-5/h1-3H,(H2,11,12,13)
- IUPAC Name
- 4-(2,5-dichlorothiophen-3-yl)pyrimidin-2-amine
- SMILES
- NC1=NC=CC(=N1)C1=C(Cl)SC(Cl)=C1
References
- General References
- Not Available
- External Links
- PDB Entries
- 1pxi
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 0.0358 mg/mL ALOGPS logP 3.18 ALOGPS logP 3.25 Chemaxon logS -3.8 ALOGPS pKa (Strongest Acidic) 16.46 Chemaxon pKa (Strongest Basic) 3.45 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 3 Chemaxon Hydrogen Donor Count 1 Chemaxon Polar Surface Area 51.8 Å2 Chemaxon Rotatable Bond Count 1 Chemaxon Refractivity 57.17 m3·mol-1 Chemaxon Polarizability 22.3 Å3 Chemaxon Number of Rings 2 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter No Chemaxon Veber's Rule No Chemaxon MDDR-like Rule No Chemaxon - Predicted ADMET Features
Property Value Probability Human Intestinal Absorption + 1.0 Blood Brain Barrier + 0.9279 Caco-2 permeable + 0.647 P-glycoprotein substrate Non-substrate 0.8698 P-glycoprotein inhibitor I Non-inhibitor 0.95 P-glycoprotein inhibitor II Non-inhibitor 0.9473 Renal organic cation transporter Non-inhibitor 0.8181 CYP450 2C9 substrate Non-substrate 0.8492 CYP450 2D6 substrate Non-substrate 0.8944 CYP450 3A4 substrate Non-substrate 0.7195 CYP450 1A2 substrate Inhibitor 0.8884 CYP450 2C9 inhibitor Non-inhibitor 0.7559 CYP450 2D6 inhibitor Non-inhibitor 0.9059 CYP450 2C19 inhibitor Inhibitor 0.5865 CYP450 3A4 inhibitor Non-inhibitor 0.9125 CYP450 inhibitory promiscuity High CYP Inhibitory Promiscuity 0.6058 Ames test Non AMES toxic 0.8246 Carcinogenicity Non-carcinogens 0.9011 Biodegradation Not ready biodegradable 0.9967 Rat acute toxicity 2.5238 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9728 hERG inhibition (predictor II) Non-inhibitor 0.918
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS splash10-0007-2190000000-6e7ce2861c6bbb741f54 Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-0002-0090000000-4093cb1adabba9e2df8b Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-0006-0090000000-3c1d64565b1cad0b0fae Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-006x-0590000000-63dcd4b59cb601ffe823 Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-0002-0090000000-95007ac37243e80b40a8 Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-00di-2900000000-1505b3b8d13447bb076d Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-0fvi-0930000000-12d4b7ed0c78294ef741 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]- 149.91399 predictedDeepCCS 1.0 (2019) [M+H]+ 152.272 predictedDeepCCS 1.0 (2019) [M+Na]+ 158.92433 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
Drug created at June 13, 2005 13:24 / Updated at June 12, 2020 16:52