[N-(2,4-DIAMINOPTERIDIN-6-YL)-METHYL]-DIBENZ[B,F]AZEPINE
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Identification
- Generic Name
- [N-(2,4-DIAMINOPTERIDIN-6-YL)-METHYL]-DIBENZ[B,F]AZEPINE
- DrugBank Accession Number
- DB08406
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 367.4066
Monoisotopic: 367.154543579 - Chemical Formula
- C21H17N7
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
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- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism UDihydrofolate reductase 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 dibenzazepines. These are compounds with two benzene rings connected by an azepine ring. Azepine is an unsaturated seven-member heterocycle with one nitrogen atom replacing a carbon atom.
- Kingdom
- Organic compounds
- Super Class
- Organoheterocyclic compounds
- Class
- Benzazepines
- Sub Class
- Dibenzazepines
- Direct Parent
- Dibenzazepines
- Alternative Parents
- Alkyldiarylamines / Pteridines and derivatives / Azepines / Aralkylamines / Aminopyrimidines and derivatives / Pyrazines / Imidolactams / Benzenoids / Heteroaromatic compounds / Azacyclic compounds show 3 more
- Substituents
- Alkyldiarylamine / Amine / Aminopyrimidine / Aralkylamine / Aromatic heteropolycyclic compound / Azacycle / Azepine / Benzenoid / Dibenzazepine / Heteroaromatic compound show 11 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
- NXCCIJQEAKMFGW-UHFFFAOYSA-N
- InChI
- InChI=1S/C21H17N7/c22-19-18-20(27-21(23)26-19)24-11-15(25-18)12-28-16-7-3-1-5-13(16)9-10-14-6-2-4-8-17(14)28/h1-11H,12H2,(H4,22,23,24,26,27)
- IUPAC Name
- 6-({2-azatricyclo[9.4.0.0^{3,8}]pentadeca-1(15),3,5,7,9,11,13-heptaen-2-yl}methyl)pteridine-2,4-diamine
- SMILES
- NC1=NC2=C(N=C(CN3C4=CC=CC=C4C=CC4=CC=CC=C34)C=N2)C(N)=N1
References
- General References
- Not Available
- External Links
- PubChem Compound
- 446744
- PubChem Substance
- 99444877
- ChemSpider
- 394026
- BindingDB
- 18506
- ChEMBL
- CHEMBL301769
- ZINC
- ZINC000002043425
- PDBe Ligand
- PMD
- PDB Entries
- 1klk
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 0.0579 mg/mL ALOGPS logP 3.17 ALOGPS logP 3.15 Chemaxon logS -3.8 ALOGPS pKa (Strongest Acidic) 15.87 Chemaxon pKa (Strongest Basic) 1.81 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 7 Chemaxon Hydrogen Donor Count 2 Chemaxon Polar Surface Area 106.84 Å2 Chemaxon Rotatable Bond Count 2 Chemaxon Refractivity 112.22 m3·mol-1 Chemaxon Polarizability 38.48 Å3 Chemaxon Number of Rings 5 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 + 0.99 Blood Brain Barrier + 0.9411 Caco-2 permeable + 0.6028 P-glycoprotein substrate Substrate 0.6141 P-glycoprotein inhibitor I Non-inhibitor 0.6801 P-glycoprotein inhibitor II Inhibitor 0.598 Renal organic cation transporter Inhibitor 0.5332 CYP450 2C9 substrate Non-substrate 0.868 CYP450 2D6 substrate Non-substrate 0.7115 CYP450 3A4 substrate Non-substrate 0.6121 CYP450 1A2 substrate Inhibitor 0.5883 CYP450 2C9 inhibitor Non-inhibitor 0.8283 CYP450 2D6 inhibitor Non-inhibitor 0.6141 CYP450 2C19 inhibitor Non-inhibitor 0.8199 CYP450 3A4 inhibitor Non-inhibitor 0.706 CYP450 inhibitory promiscuity High CYP Inhibitory Promiscuity 0.571 Ames test Non AMES toxic 0.5371 Carcinogenicity Non-carcinogens 0.9159 Biodegradation Not ready biodegradable 1.0 Rat acute toxicity 2.6343 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9043 hERG inhibition (predictor II) Non-inhibitor 0.5455
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-014i-0009000000-2222d20ddf8a56c04c6a Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-014i-0009000000-e3f3a3435fd9a016bee3 Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-014l-0429000000-43be78bac2918c4d05a9 Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-014i-0109000000-a01766a4ef2e74343263 Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-0076-2926000000-8235814236beb39fc23e Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-001i-0904000000-2e2e3cc4be8f9dc2f8dd 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]- 189.63225 predictedDeepCCS 1.0 (2019) [M+H]+ 191.99025 predictedDeepCCS 1.0 (2019) [M+Na]+ 198.7718 predictedDeepCCS 1.0 (2019)
Targets
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1. DetailsDihydrofolate reductase
- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Unknown
- General Function
- Nadph binding
- Specific Function
- Key enzyme in folate metabolism. Contributes to the de novo mitochondrial thymidylate biosynthesis pathway. Catalyzes an essential reaction for de novo glycine and purine synthesis, and for DNA pre...
- Gene Name
- DHFR
- Uniprot ID
- P00374
- Uniprot Name
- Dihydrofolate reductase
- Molecular Weight
- 21452.61 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 21:31 / Updated at June 12, 2020 16:52