10,11-dimethoxy-4-methyldibenzo[c,f]-2,7-naphthyridine-3,6-diamine
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Identification
- Generic Name
- 10,11-dimethoxy-4-methyldibenzo[c,f]-2,7-naphthyridine-3,6-diamine
- DrugBank Accession Number
- DB06932
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 334.3718
Monoisotopic: 334.14297584 - Chemical Formula
- C19H18N4O2
- 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 aminoquinolines and derivatives. These are organic compounds containing an amino group attached to a quinoline ring system.
- Kingdom
- Organic compounds
- Super Class
- Organoheterocyclic compounds
- Class
- Quinolines and derivatives
- Sub Class
- Aminoquinolines and derivatives
- Direct Parent
- Aminoquinolines and derivatives
- Alternative Parents
- Naphthyridines / Anisoles / Aminopyridines and derivatives / Alkyl aryl ethers / Imidolactams / Heteroaromatic compounds / Azacyclic compounds / Primary amines / Organopnictogen compounds / Hydrocarbon derivatives
- Substituents
- Alkyl aryl ether / Amine / Aminopyridine / Aminoquinoline / Anisole / Aromatic heteropolycyclic compound / Azacycle / Benzenoid / Diazanaphthalene / Ether
- Molecular Framework
- Aromatic heteropolycyclic compounds
- External Descriptors
- Not Available
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- Not Available
- CAS number
- Not Available
- InChI Key
- NVINUNQBDNEMSY-UHFFFAOYSA-N
- InChI
- InChI=1S/C19H18N4O2/c1-9-13(20)5-4-10-17-11-6-15(24-2)16(25-3)7-14(11)22-8-12(17)19(21)23-18(9)10/h4-8H,20H2,1-3H3,(H2,21,23)
- IUPAC Name
- 15,16-dimethoxy-6-methyl-8,12-diazatetracyclo[8.8.0.0^{2,7}.0^{13,18}]octadeca-1(18),2,4,6,8,10,12,14,16-nonaene-5,9-diamine
- SMILES
- COC1=CC2=NC=C3C(N)=NC4=C(C)C(N)=CC=C4C3=C2C=C1OC
References
- General References
- Not Available
- External Links
- PDB Entries
- 2r7b
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 0.0109 mg/mL ALOGPS logP 2.76 ALOGPS logP 2.41 Chemaxon logS -4.5 ALOGPS pKa (Strongest Basic) 5.96 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 6 Chemaxon Hydrogen Donor Count 2 Chemaxon Polar Surface Area 96.28 Å2 Chemaxon Rotatable Bond Count 2 Chemaxon Refractivity 98.03 m3·mol-1 Chemaxon Polarizability 36.39 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 + 0.99 Blood Brain Barrier + 0.943 Caco-2 permeable + 0.6963 P-glycoprotein substrate Non-substrate 0.6304 P-glycoprotein inhibitor I Non-inhibitor 0.6068 P-glycoprotein inhibitor II Non-inhibitor 0.7843 Renal organic cation transporter Non-inhibitor 0.8608 CYP450 2C9 substrate Non-substrate 0.8472 CYP450 2D6 substrate Non-substrate 0.8013 CYP450 3A4 substrate Non-substrate 0.5 CYP450 1A2 substrate Inhibitor 0.6954 CYP450 2C9 inhibitor Non-inhibitor 0.7456 CYP450 2D6 inhibitor Non-inhibitor 0.6152 CYP450 2C19 inhibitor Inhibitor 0.5474 CYP450 3A4 inhibitor Non-inhibitor 0.6231 CYP450 inhibitory promiscuity High CYP Inhibitory Promiscuity 0.6636 Ames test AMES toxic 0.8794 Carcinogenicity Non-carcinogens 0.9387 Biodegradation Not ready biodegradable 0.9946 Rat acute toxicity 2.6534 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9625 hERG inhibition (predictor II) Non-inhibitor 0.5712
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-000i-0009000000-f396bf508b367a79eae3 Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-001i-0009000000-a10b9712a0c3aa78f466 Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-000i-0009000000-a054d6a7feec307a6dc7 Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-001i-0009000000-8edd693948f393f0e9e6 Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-0k96-0198000000-a5de882b6eb6d1bc736c Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-0fki-0091000000-c224d2f95d60515f97de 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]- 195.1734568 predictedDarkChem Lite v0.1.0 [M-H]- 183.31104 predictedDeepCCS 1.0 (2019) [M+H]+ 194.9487568 predictedDarkChem Lite v0.1.0 [M+H]+ 185.66902 predictedDeepCCS 1.0 (2019) [M+Na]+ 194.8092568 predictedDarkChem Lite v0.1.0 [M+Na]+ 192.71846 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 21:17 / Updated at June 12, 2020 16:52