[4-(2-Amino-4-Methyl-Thiazol-5-Yl)-Pyrimidin-2-Yl]-(3-Nitro-Phenyl)-Amine
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Identification
- Generic Name
- [4-(2-Amino-4-Methyl-Thiazol-5-Yl)-Pyrimidin-2-Yl]-(3-Nitro-Phenyl)-Amine
- DrugBank Accession Number
- DB02833
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 328.349
Monoisotopic: 328.074244348 - Chemical Formula
- C14H12N6O2S
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
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- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism UCyclin-A2 Not Available Humans 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 nitrobenzenes. These are compounds containing a nitrobenzene moiety, which consists of a benzene ring with a carbon bearing a nitro group.
- Kingdom
- Organic compounds
- Super Class
- Benzenoids
- Class
- Benzene and substituted derivatives
- Sub Class
- Nitrobenzenes
- Direct Parent
- Nitrobenzenes
- Alternative Parents
- Nitroaromatic compounds / Aniline and substituted anilines / 2,4,5-trisubstituted thiazoles / Aminopyrimidines and derivatives / 2-amino-1,3-thiazoles / Heteroaromatic compounds / Secondary amines / Propargyl-type 1,3-dipolar organic compounds / Organic oxoazanium compounds / Azacyclic compounds show 5 more
- Substituents
- 1,3-thiazol-2-amine / 2,4,5-trisubstituted 1,3-thiazole / Allyl-type 1,3-dipolar organic compound / Amine / Aminopyrimidine / Aniline or substituted anilines / Aromatic heteromonocyclic compound / Azacycle / Azole / C-nitro compound show 19 more
- Molecular Framework
- Aromatic heteromonocyclic compounds
- External Descriptors
- C-nitro compound, aminopyrimidine, 1,3-thiazole (CHEBI:41499)
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- 2L9NBR9W3T
- CAS number
- Not Available
- InChI Key
- DYTKVFHLKPDNRW-UHFFFAOYSA-N
- InChI
- InChI=1S/C14H12N6O2S/c1-8-12(23-13(15)17-8)11-5-6-16-14(19-11)18-9-3-2-4-10(7-9)20(21)22/h2-7H,1H3,(H2,15,17)(H,16,18,19)
- IUPAC Name
- 4-(2-amino-4-methyl-1,3-thiazol-5-yl)-N-(3-nitrophenyl)pyrimidin-2-amine
- SMILES
- CC1=C(SC(N)=N1)C1=NC(NC2=CC=CC(=C2)[N+]([O-])=O)=NC=C1
References
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 0.0159 mg/mL ALOGPS logP 3.15 ALOGPS logP 2.78 Chemaxon logS -4.3 ALOGPS pKa (Strongest Acidic) 11.57 Chemaxon pKa (Strongest Basic) 4.07 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 7 Chemaxon Hydrogen Donor Count 2 Chemaxon Polar Surface Area 119.86 Å2 Chemaxon Rotatable Bond Count 4 Chemaxon Refractivity 86 m3·mol-1 Chemaxon Polarizability 32.73 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 No Chemaxon - Predicted ADMET Features
Property Value Probability Human Intestinal Absorption + 0.995 Blood Brain Barrier + 0.8091 Caco-2 permeable + 0.5167 P-glycoprotein substrate Non-substrate 0.7548 P-glycoprotein inhibitor I Non-inhibitor 0.8096 P-glycoprotein inhibitor II Non-inhibitor 0.8647 Renal organic cation transporter Non-inhibitor 0.8432 CYP450 2C9 substrate Non-substrate 0.7978 CYP450 2D6 substrate Non-substrate 0.8253 CYP450 3A4 substrate Non-substrate 0.6072 CYP450 1A2 substrate Inhibitor 0.7018 CYP450 2C9 inhibitor Non-inhibitor 0.5907 CYP450 2D6 inhibitor Non-inhibitor 0.5214 CYP450 2C19 inhibitor Inhibitor 0.8328 CYP450 3A4 inhibitor Non-inhibitor 0.6973 CYP450 inhibitory promiscuity High CYP Inhibitory Promiscuity 0.927 Ames test AMES toxic 0.8706 Carcinogenicity Non-carcinogens 0.8333 Biodegradation Not ready biodegradable 0.9967 Rat acute toxicity 2.5232 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.8905 hERG inhibition (predictor II) Non-inhibitor 0.8009
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS splash10-0kyi-0394000000-88b693f48e0a71e65da5 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]- 192.5661453 predictedDarkChem Lite v0.1.0 [M-H]- 172.32512 predictedDeepCCS 1.0 (2019) [M+H]+ 192.1175453 predictedDarkChem Lite v0.1.0 [M+H]+ 176.15247 predictedDeepCCS 1.0 (2019) [M+Na]+ 192.7311453 predictedDarkChem Lite v0.1.0 [M+Na]+ 184.71776 predictedDeepCCS 1.0 (2019)
Targets
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1. 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]
2. 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
- Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. [Article]
- Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. [Article]
- 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 June 13, 2005 13:24 / Updated at June 12, 2020 16:52