N-[2-(2,4-diaminopyrido[2,3-d]pyrimidin-7-yl)-2-methylpropyl]-4-phenoxybenzamide
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Identification
- Generic Name
- N-[2-(2,4-diaminopyrido[2,3-d]pyrimidin-7-yl)-2-methylpropyl]-4-phenoxybenzamide
- DrugBank Accession Number
- DB07041
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 428.4864
Monoisotopic: 428.196074042 - Chemical Formula
- C24H24N6O2
- 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) UDNA ligase Not Available Haemophilus influenzae (strain ATCC 51907 / DSM 11121 / KW20 / Rd) - 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 diphenylethers. These are aromatic compounds containing two benzene rings linked to each other through an ether group.
- Kingdom
- Organic compounds
- Super Class
- Benzenoids
- Class
- Benzene and substituted derivatives
- Sub Class
- Diphenylethers
- Direct Parent
- Diphenylethers
- Alternative Parents
- Diarylethers / Pyrido[2,3-d]pyrimidines / Benzamides / Benzoyl derivatives / Phenol ethers / Phenoxy compounds / Aminopyrimidines and derivatives / Imidolactams / Pyridines and derivatives / Heteroaromatic compounds show 7 more
- Substituents
- Amine / Amino acid or derivatives / Aminopyrimidine / Aromatic heteropolycyclic compound / Azacycle / Benzamide / Benzoic acid or derivatives / Benzoyl / Carboxamide group / Carboxylic acid derivative show 21 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
- FDJWFDQRPKKBFA-UHFFFAOYSA-N
- InChI
- InChI=1S/C24H24N6O2/c1-24(2,19-13-12-18-20(25)29-23(26)30-21(18)28-19)14-27-22(31)15-8-10-17(11-9-15)32-16-6-4-3-5-7-16/h3-13H,14H2,1-2H3,(H,27,31)(H4,25,26,28,29,30)
- IUPAC Name
- N-(2-{2,4-diaminopyrido[2,3-d]pyrimidin-7-yl}-2-methylpropyl)-4-phenoxybenzamide
- SMILES
- CC(C)(CNC(=O)C1=CC=C(OC2=CC=CC=C2)C=C1)C1=NC2=NC(N)=NC(N)=C2C=C1
References
- General References
- Not Available
- External Links
- PubChem Compound
- 25023705
- PubChem Substance
- 99443512
- ChemSpider
- 25060633
- ZINC
- ZINC000053683794
- PDBe Ligand
- 3B9
- PDB Entries
- 3ba9 / 3bac
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 0.00579 mg/mL ALOGPS logP 3.8 ALOGPS logP 3.86 Chemaxon logS -4.9 ALOGPS pKa (Strongest Acidic) 14.89 Chemaxon pKa (Strongest Basic) 2.86 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 6 Chemaxon Hydrogen Donor Count 3 Chemaxon Polar Surface Area 129.04 Å2 Chemaxon Rotatable Bond Count 6 Chemaxon Refractivity 125.96 m3·mol-1 Chemaxon Polarizability 45.28 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 Yes Chemaxon - Predicted ADMET Features
Property Value Probability Human Intestinal Absorption + 1.0 Blood Brain Barrier + 0.9649 Caco-2 permeable - 0.6147 P-glycoprotein substrate Substrate 0.5728 P-glycoprotein inhibitor I Non-inhibitor 0.5966 P-glycoprotein inhibitor II Inhibitor 0.5447 Renal organic cation transporter Non-inhibitor 0.84 CYP450 2C9 substrate Non-substrate 0.8725 CYP450 2D6 substrate Non-substrate 0.7748 CYP450 3A4 substrate Substrate 0.6098 CYP450 1A2 substrate Inhibitor 0.5275 CYP450 2C9 inhibitor Inhibitor 0.5317 CYP450 2D6 inhibitor Non-inhibitor 0.7731 CYP450 2C19 inhibitor Inhibitor 0.5459 CYP450 3A4 inhibitor Non-inhibitor 0.733 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.5386 Ames test Non AMES toxic 0.6013 Carcinogenicity Non-carcinogens 0.897 Biodegradation Not ready biodegradable 0.9955 Rat acute toxicity 2.6329 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9868 hERG inhibition (predictor II) Non-inhibitor 0.6761
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-004i-0020900000-c79cbd1a8015154f76e8 Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-00or-0070900000-54bc328833e8da12da9c Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-01u0-1216900000-e28a3e00491263b6021c Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-0fb9-0480900000-b6cd552a00c74cff7070 Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-0006-9203100000-fb36cf46d1087c589f2e Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-0jdj-1934500000-02d7ea1d85ae27057613 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]- 193.81456 predictedDeepCCS 1.0 (2019) [M+H]+ 196.21013 predictedDeepCCS 1.0 (2019) [M+Na]+ 202.12263 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]
2. DetailsDNA ligase
- Kind
- Protein
- Organism
- Haemophilus influenzae (strain ATCC 51907 / DSM 11121 / KW20 / Rd)
- 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
- P43813
- Uniprot Name
- DNA ligase
- Molecular Weight
- 74041.775 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