7-amino-2-tert-butyl-4-(4-pyrimidin-2-ylpiperazin-1-yl)pyrido[2,3-d]pyrimidine-6-carboxamide
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Identification
- Generic Name
- 7-amino-2-tert-butyl-4-(4-pyrimidin-2-ylpiperazin-1-yl)pyrido[2,3-d]pyrimidine-6-carboxamide
- DrugBank Accession Number
- DB07043
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 407.4722
Monoisotopic: 407.218206467 - Chemical Formula
- C20H25N9O
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
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- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism UDNA ligase Not Available Enterococcus faecalis (strain ATCC 700802 / V583) - 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 n-arylpiperazines. These are organic compounds containing a piperazine ring where the nitrogen ring atom carries an aryl group.
- Kingdom
- Organic compounds
- Super Class
- Organoheterocyclic compounds
- Class
- Diazinanes
- Sub Class
- Piperazines
- Direct Parent
- N-arylpiperazines
- Alternative Parents
- Pyrido[2,3-d]pyrimidines / Pyrimidinecarboxamides / Pyridinecarboxylic acids and derivatives / Dialkylarylamines / Aminopyridines and derivatives / Aminopyrimidines and derivatives / Imidolactams / Vinylogous amides / Heteroaromatic compounds / Amino acids and derivatives show 7 more
- Substituents
- Amine / Amino acid or derivatives / Aminopyridine / Aminopyrimidine / Aromatic heteropolycyclic compound / Azacycle / Carboxamide group / Carboxylic acid derivative / Dialkylarylamine / Heteroaromatic compound show 18 more
- Molecular Framework
- Aromatic heteropolycyclic compounds
- External Descriptors
- Not Available
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- Not Available
- CAS number
- Not Available
- InChI Key
- CKLCIJCZOIDJQU-UHFFFAOYSA-N
- InChI
- InChI=1S/C20H25N9O/c1-20(2,3)18-26-16-13(11-12(15(22)30)14(21)25-16)17(27-18)28-7-9-29(10-8-28)19-23-5-4-6-24-19/h4-6,11H,7-10H2,1-3H3,(H2,22,30)(H2,21,25,26,27)
- IUPAC Name
- 7-amino-2-tert-butyl-4-[4-(pyrimidin-2-yl)piperazin-1-yl]pyrido[2,3-d]pyrimidine-6-carboxamide
- SMILES
- CC(C)(C)C1=NC(N2CCN(CC2)C2=NC=CC=N2)=C2C=C(C(N)=O)C(N)=NC2=N1
References
- General References
- Not Available
- External Links
- PubChem Compound
- 25023707
- PubChem Substance
- 99443514
- ChemSpider
- 25060634
- ZINC
- ZINC000053683800
- PDBe Ligand
- 3BD
- PDB Entries
- 3bab
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 0.105 mg/mL ALOGPS logP 2.55 ALOGPS logP 3.45 Chemaxon logS -3.6 ALOGPS pKa (Strongest Acidic) 13.64 Chemaxon pKa (Strongest Basic) 3.21 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 9 Chemaxon Hydrogen Donor Count 2 Chemaxon Polar Surface Area 140.04 Å2 Chemaxon Rotatable Bond Count 4 Chemaxon Refractivity 118.54 m3·mol-1 Chemaxon Polarizability 44.05 Å3 Chemaxon Number of Rings 4 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 + 1.0 Blood Brain Barrier + 0.7616 Caco-2 permeable - 0.6225 P-glycoprotein substrate Substrate 0.8006 P-glycoprotein inhibitor I Inhibitor 0.6414 P-glycoprotein inhibitor II Non-inhibitor 0.5442 Renal organic cation transporter Non-inhibitor 0.6717 CYP450 2C9 substrate Non-substrate 0.8636 CYP450 2D6 substrate Non-substrate 0.7024 CYP450 3A4 substrate Substrate 0.7062 CYP450 1A2 substrate Non-inhibitor 0.7007 CYP450 2C9 inhibitor Non-inhibitor 0.603 CYP450 2D6 inhibitor Non-inhibitor 0.7853 CYP450 2C19 inhibitor Non-inhibitor 0.5087 CYP450 3A4 inhibitor Non-inhibitor 0.7664 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.6153 Ames test Non AMES toxic 0.6107 Carcinogenicity Non-carcinogens 0.8651 Biodegradation Not ready biodegradable 0.9959 Rat acute toxicity 2.7178 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9391 hERG inhibition (predictor II) Inhibitor 0.9306
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-caa8e639330a7988a6c8 Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-052r-0009500000-0f1ce1bad6e51acde4aa Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-052r-0009200000-88bb40c3e84968524a58 Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-0a4l-0005900000-7fe0fe1ea1c3c19c6bc4 Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-00el-0149000000-da83c3dfefeb40105332 Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-0fi9-0029000000-9999cb53ae04a2271da9 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]- 194.73505 predictedDeepCCS 1.0 (2019) [M+H]+ 197.09305 predictedDeepCCS 1.0 (2019) [M+Na]+ 203.4843 predictedDeepCCS 1.0 (2019)
Targets
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1. DetailsDNA ligase
- Kind
- Protein
- Organism
- Enterococcus faecalis (strain ATCC 700802 / V583)
- Pharmacological action
- Unknown
- General Function
- Metal ion binding
- Specific Function
- DNA ligase that catalyzes the formation of phosphodiester linkages between 5'-phosphoryl and 3'-hydroxyl groups in double-stranded DNA using NAD as a coenzyme and as the energy source for the react...
- Gene Name
- ligA
- Uniprot ID
- Q837V6
- Uniprot Name
- DNA ligase
- Molecular Weight
- 75583.155 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