10,11-dimethoxy-4-methyldibenzo[c,f]-2,7-naphthyridine-3,6-diamine

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
TargetActionsOrganism
U3-phosphoinositide-dependent protein kinase 1Not AvailableHumans
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 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
PubChem Compound
17754396
PubChem Substance
99443403
ChemSpider
23296619
BindingDB
19087
ChEMBL
CHEMBL235157
PDBe Ligand
253
PDB Entries
2r7b

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount

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
PropertyValueSource
Water Solubility0.0109 mg/mLALOGPS
logP2.76ALOGPS
logP2.41Chemaxon
logS-4.5ALOGPS
pKa (Strongest Basic)5.96Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count6Chemaxon
Hydrogen Donor Count2Chemaxon
Polar Surface Area96.28 Å2Chemaxon
Rotatable Bond Count2Chemaxon
Refractivity98.03 m3·mol-1Chemaxon
Polarizability36.39 Å3Chemaxon
Number of Rings4Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterYesChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption+0.99
Blood Brain Barrier+0.943
Caco-2 permeable+0.6963
P-glycoprotein substrateNon-substrate0.6304
P-glycoprotein inhibitor INon-inhibitor0.6068
P-glycoprotein inhibitor IINon-inhibitor0.7843
Renal organic cation transporterNon-inhibitor0.8608
CYP450 2C9 substrateNon-substrate0.8472
CYP450 2D6 substrateNon-substrate0.8013
CYP450 3A4 substrateNon-substrate0.5
CYP450 1A2 substrateInhibitor0.6954
CYP450 2C9 inhibitorNon-inhibitor0.7456
CYP450 2D6 inhibitorNon-inhibitor0.6152
CYP450 2C19 inhibitorInhibitor0.5474
CYP450 3A4 inhibitorNon-inhibitor0.6231
CYP450 inhibitory promiscuityHigh CYP Inhibitory Promiscuity0.6636
Ames testAMES toxic0.8794
CarcinogenicityNon-carcinogens0.9387
BiodegradationNot ready biodegradable0.9946
Rat acute toxicity2.6534 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9625
hERG inhibition (predictor II)Non-inhibitor0.5712
ADMET data is predicted using admetSAR, a free tool for evaluating chemical ADMET properties. (23092397)

Spectra

Mass Spec (NIST)
Not Available
Spectra
SpectrumSpectrum TypeSplash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-000i-0009000000-f396bf508b367a79eae3
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-001i-0009000000-a10b9712a0c3aa78f466
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-000i-0009000000-a054d6a7feec307a6dc7
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-001i-0009000000-8edd693948f393f0e9e6
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0k96-0198000000-a5de882b6eb6d1bc736c
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-0fki-0091000000-c224d2f95d60515f97de
Predicted 1H NMR Spectrum1D NMRNot Applicable
Predicted 13C NMR Spectrum1D NMRNot Applicable
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-195.1734568
predicted
DarkChem Lite v0.1.0
[M-H]-183.31104
predicted
DeepCCS 1.0 (2019)
[M+H]+194.9487568
predicted
DarkChem Lite v0.1.0
[M+H]+185.66902
predicted
DeepCCS 1.0 (2019)
[M+Na]+194.8092568
predicted
DarkChem Lite v0.1.0
[M+Na]+192.71846
predicted
DeepCCS 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
  1. 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