2-(1H-imidazol-1-yl)-9-methoxy-8-(2-methoxyethoxy)benzo[c][2,7]naphthyridin-4-amine
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Identification
- Generic Name
- 2-(1H-imidazol-1-yl)-9-methoxy-8-(2-methoxyethoxy)benzo[c][2,7]naphthyridin-4-amine
- DrugBank Accession Number
- DB07300
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 365.3859
Monoisotopic: 365.148789499 - Chemical Formula
- C19H19N5O3
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
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- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism U3-phosphoinositide-dependent protein kinase 1 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 naphthyridines. These are compounds containing a naphthyridine moiety, a naphthalene in which a carbon atom has been replaced by a nitrogen in each of the two rings. The naphthyridine skeleton can also be described as an assembly two fused pyridine rings, which do not share their nitrogen atom.
- Kingdom
- Organic compounds
- Super Class
- Organoheterocyclic compounds
- Class
- Diazanaphthalenes
- Sub Class
- Naphthyridines
- Direct Parent
- Naphthyridines
- Alternative Parents
- Quinolines and derivatives / Anisoles / Aminopyridines and derivatives / Alkyl aryl ethers / N-substituted imidazoles / Imidolactams / Heteroaromatic compounds / Dialkyl ethers / Azacyclic compounds / Primary amines show 2 more
- Substituents
- Alkyl aryl ether / Amine / Aminopyridine / Anisole / Aromatic heteropolycyclic compound / Azacycle / Azole / Benzenoid / Dialkyl ether / Ether show 14 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
- QSSGYSRUMIOURP-UHFFFAOYSA-N
- InChI
- InChI=1S/C19H19N5O3/c1-25-5-6-27-17-9-15-13(7-16(17)26-2)12-8-18(24-4-3-21-11-24)23-19(20)14(12)10-22-15/h3-4,7-11H,5-6H2,1-2H3,(H2,20,23)
- IUPAC Name
- 2-(1H-imidazol-1-yl)-9-methoxy-8-(2-methoxyethoxy)benzo[c]2,7-naphthyridin-4-amine
- SMILES
- COCCOC1=C(OC)C=C2C(=C1)N=CC1=C(N)N=C(C=C21)N1C=CN=C1
References
- General References
- Not Available
- External Links
- PubChem Compound
- 44176356
- PubChem Substance
- 99443771
- ChemSpider
- 24634980
- BindingDB
- 32422
- ChEMBL
- CHEMBL571159
- ZINC
- ZINC000045256308
- PDBe Ligand
- 9BD
- PDB Entries
- 3h9o
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 0.0562 mg/mL ALOGPS logP 2.14 ALOGPS logP 1.66 Chemaxon logS -3.8 ALOGPS pKa (Strongest Basic) 6.14 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 7 Chemaxon Hydrogen Donor Count 1 Chemaxon Polar Surface Area 97.31 Å2 Chemaxon Rotatable Bond Count 6 Chemaxon Refractivity 111.52 m3·mol-1 Chemaxon Polarizability 39.09 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 + 0.9876 Caco-2 permeable + 0.6215 P-glycoprotein substrate Substrate 0.6251 P-glycoprotein inhibitor I Non-inhibitor 0.6471 P-glycoprotein inhibitor II Inhibitor 0.6644 Renal organic cation transporter Non-inhibitor 0.5967 CYP450 2C9 substrate Non-substrate 0.842 CYP450 2D6 substrate Non-substrate 0.7594 CYP450 3A4 substrate Substrate 0.606 CYP450 1A2 substrate Inhibitor 0.7247 CYP450 2C9 inhibitor Non-inhibitor 0.6269 CYP450 2D6 inhibitor Inhibitor 0.5471 CYP450 2C19 inhibitor Non-inhibitor 0.5356 CYP450 3A4 inhibitor Inhibitor 0.7598 CYP450 inhibitory promiscuity High CYP Inhibitory Promiscuity 0.747 Ames test Non AMES toxic 0.5 Carcinogenicity Non-carcinogens 0.9372 Biodegradation Not ready biodegradable 0.9965 Rat acute toxicity 2.2350 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.8577 hERG inhibition (predictor II) Non-inhibitor 0.5407
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-05r0-9004000000-cf192a9f1c8b43699168 Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-0btc-4019000000-7cfa84d37b166da9e363 Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-0api-2009000000-3272f2496964c6603467 Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-0a4i-0059000000-5c7bf0e73aa93fc91472 Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-0a4i-0039000000-0ac1dbe4330b33e17c4f Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-052f-8094000000-4034002152d9462378e5 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]- 189.55827 predictedDeepCCS 1.0 (2019) [M+H]+ 192.12561 predictedDeepCCS 1.0 (2019) [M+Na]+ 199.89264 predictedDeepCCS 1.0 (2019)
Targets
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- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Unknown
- General Function
- Protein serine/threonine kinase activity
- Specific Function
- Serine/threonine kinase which acts as a master kinase, phosphorylating and activating a subgroup of the AGC family of protein kinases. Its targets include: protein kinase B (PKB/AKT1, PKB/AKT2, PKB...
- Gene Name
- PDPK1
- Uniprot ID
- O15530
- Uniprot Name
- 3-phosphoinositide-dependent protein kinase 1
- Molecular Weight
- 63151.305 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 21:20 / Updated at June 12, 2020 16:52