7-amino-2-tert-butyl-4-{[2-(1H-imidazol-4-yl)ethyl]amino}pyrido[2,3-d]pyrimidine-6-carboxamide
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Identification
- Generic Name
- 7-amino-2-tert-butyl-4-{[2-(1H-imidazol-4-yl)ethyl]amino}pyrido[2,3-d]pyrimidine-6-carboxamide
- DrugBank Accession Number
- DB07042
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 354.4096
Monoisotopic: 354.191657366 - Chemical Formula
- C17H22N8O
- 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
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- 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 pyrido[2,3-d]pyrimidines. These are compounds containing the pyrido[2,3-d]pyrimidine ring system, which is a pyridopyrimidine isomer with three ring nitrogen atoms at the 1-, 3-, and 8- position.
- Kingdom
- Organic compounds
- Super Class
- Organoheterocyclic compounds
- Class
- Pyridopyrimidines
- Sub Class
- Pyrido[2,3-d]pyrimidines
- Direct Parent
- Pyrido[2,3-d]pyrimidines
- Alternative Parents
- Pyrimidinecarboxamides / Pyridinecarboxylic acids and derivatives / Secondary alkylarylamines / Aminopyridines and derivatives / Aminopyrimidines and derivatives / Imidolactams / Vinylogous amides / Heteroaromatic compounds / Imidazoles / Amino acids and derivatives show 7 more
- Substituents
- Amine / Amino acid or derivatives / Aminopyridine / Aminopyrimidine / Aromatic heteropolycyclic compound / Azacycle / Azole / Carboxamide group / Carboxylic acid derivative / Heteroaromatic compound show 19 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
- XESUNWBIAADLPI-UHFFFAOYSA-N
- InChI
- InChI=1S/C17H22N8O/c1-17(2,3)16-24-14(21-5-4-9-7-20-8-22-9)11-6-10(13(19)26)12(18)23-15(11)25-16/h6-8H,4-5H2,1-3H3,(H2,19,26)(H,20,22)(H3,18,21,23,24,25)
- IUPAC Name
- 7-amino-2-tert-butyl-4-{[2-(1H-imidazol-4-yl)ethyl]amino}pyrido[2,3-d]pyrimidine-6-carboxamide
- SMILES
- CC(C)(C)C1=NC2=NC(N)=C(C=C2C(NCCC2=CNC=N2)=N1)C(N)=O
References
- General References
- Not Available
- External Links
- PubChem Compound
- 25023706
- PubChem Substance
- 99443513
- ChemSpider
- 25057480
- ZINC
- ZINC000053683798
- PDBe Ligand
- 3BA
- PDB Entries
- 3baa
Clinical Trials
- Clinical Trials
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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 0.0466 mg/mL ALOGPS logP 2.09 ALOGPS logP 2.22 Chemaxon logS -3.9 ALOGPS pKa (Strongest Acidic) 13.58 Chemaxon pKa (Strongest Basic) 6.7 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 7 Chemaxon Hydrogen Donor Count 4 Chemaxon Polar Surface Area 148.49 Å2 Chemaxon Rotatable Bond Count 6 Chemaxon Refractivity 102.89 m3·mol-1 Chemaxon Polarizability 38.49 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 + 0.9851 Blood Brain Barrier + 0.7848 Caco-2 permeable - 0.7577 P-glycoprotein substrate Substrate 0.7063 P-glycoprotein inhibitor I Inhibitor 0.5473 P-glycoprotein inhibitor II Inhibitor 0.6202 Renal organic cation transporter Non-inhibitor 0.7051 CYP450 2C9 substrate Non-substrate 0.7992 CYP450 2D6 substrate Non-substrate 0.7712 CYP450 3A4 substrate Substrate 0.6567 CYP450 1A2 substrate Inhibitor 0.8166 CYP450 2C9 inhibitor Inhibitor 0.5152 CYP450 2D6 inhibitor Non-inhibitor 0.5607 CYP450 2C19 inhibitor Inhibitor 0.7379 CYP450 3A4 inhibitor Inhibitor 0.7779 CYP450 inhibitory promiscuity High CYP Inhibitory Promiscuity 0.8931 Ames test Non AMES toxic 0.6575 Carcinogenicity Non-carcinogens 0.8983 Biodegradation Not ready biodegradable 0.9975 Rat acute toxicity 2.7139 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.99 hERG inhibition (predictor II) Inhibitor 0.7616
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-0009000000-6c5d5a17eabe1e80d01c Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-0f79-0009000000-e1dc7eadd74933c4faed Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-0a4r-0009000000-22240d6a01a31f51d75e Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-000i-0039000000-641ce2b73645c3dc76fd Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-00a9-2096000000-59a3c58e82c94a7850e0 Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-00mx-0095000000-4803540014944e9407f9 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]- 183.58075 predictedDeepCCS 1.0 (2019) [M+H]+ 186.02187 predictedDeepCCS 1.0 (2019) [M+Na]+ 193.50726 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
- 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 reaction. It is essential for DNA replication and repair of damaged DNA.
- Specific Function
- DNA ligase (NAD+) activity
- 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