NAV

6-(2,6-DIMETHOXYPHENYL)PYRIDO[2,3-D]PYRIMIDINE-2,7-DIAMINE

Identification

Generic Name
6-(2,6-DIMETHOXYPHENYL)PYRIDO[2,3-D]PYRIMIDINE-2,7-DIAMINE
DrugBank Accession Number
DB08145
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
3D
Similar Structures
Weight
Average: 297.3119
Monoisotopic: 297.122574749
Chemical Formula
C15H15N5O2
Synonyms
Not Available
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Pharmacology

Indication

Not Available

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Pharmacodynamics

Not Available

Mechanism of action
TargetActionsOrganism
UBiotin carboxylaseNot AvailableEscherichia coli (strain K12)
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 phenylpyridines. These are polycyclic aromatic compounds containing a benzene ring linked to a pyridine ring through a CC or CN bond.
Kingdom
Organic compounds
Super Class
Organoheterocyclic compounds
Class
Pyridines and derivatives
Sub Class
Phenylpyridines
Direct Parent
Phenylpyridines
Alternative Parents
Pyrido[2,3-d]pyrimidines / Dimethoxybenzenes / Phenoxy compounds / Anisoles / Aminopyrimidines and derivatives / Aminopyridines and derivatives / Alkyl aryl ethers / Imidolactams / Heteroaromatic compounds / Azacyclic compounds
show 3 more
Substituents
3-phenylpyridine / Alkyl aryl ether / Amine / Aminopyridine / Aminopyrimidine / Anisole / Aromatic heteropolycyclic compound / Azacycle / Benzenoid / Dimethoxybenzene
show 18 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
LRPHIAJXODIASX-UHFFFAOYSA-N
InChI
InChI=1S/C15H15N5O2/c1-21-10-4-3-5-11(22-2)12(10)9-6-8-7-18-15(17)20-14(8)19-13(9)16/h3-7H,1-2H3,(H4,16,17,18,19,20)
IUPAC Name
6-(2,6-dimethoxyphenyl)pyrido[2,3-d]pyrimidine-2,7-diamine
SMILES
COC1=CC=CC(OC)=C1C1=CC2=CN=C(N)N=C2N=C1N

References

General References
Not Available
PubChem Compound
21850055
PubChem Substance
99444616
ChemSpider
13821930
ChEMBL
CHEMBL1234133
ZINC
ZINC000053683379
PDBe Ligand
LZK
PDB Entries
2v59

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 Solubility0.313 mg/mLALOGPS
logP2.07ALOGPS
logP1.48Chemaxon
logS-3ALOGPS
pKa (Strongest Acidic)15.82Chemaxon
pKa (Strongest Basic)4.49Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count7Chemaxon
Hydrogen Donor Count2Chemaxon
Polar Surface Area109.17 Å2Chemaxon
Rotatable Bond Count2Chemaxon
Refractivity85.94 m3·mol-1Chemaxon
Polarizability30.41 Å3Chemaxon
Number of Rings3Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterYesChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption+1.0
Blood Brain Barrier+0.9363
Caco-2 permeable+0.7232
P-glycoprotein substrateNon-substrate0.617
P-glycoprotein inhibitor INon-inhibitor0.8523
P-glycoprotein inhibitor IINon-inhibitor0.783
Renal organic cation transporterNon-inhibitor0.834
CYP450 2C9 substrateNon-substrate0.8897
CYP450 2D6 substrateNon-substrate0.8574
CYP450 3A4 substrateNon-substrate0.5626
CYP450 1A2 substrateInhibitor0.8779
CYP450 2C9 inhibitorNon-inhibitor0.5316
CYP450 2D6 inhibitorNon-inhibitor0.8065
CYP450 2C19 inhibitorInhibitor0.5088
CYP450 3A4 inhibitorNon-inhibitor0.6569
CYP450 inhibitory promiscuityHigh CYP Inhibitory Promiscuity0.5
Ames testAMES toxic0.7206
CarcinogenicityNon-carcinogens0.9288
BiodegradationNot ready biodegradable0.9922
Rat acute toxicity2.4131 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.915
hERG inhibition (predictor II)Non-inhibitor0.7577
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 GC-MS Spectrum - GC-MSPredicted GC-MSsplash10-0a4j-0090000000-b1037f89463d16768e6a
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-0002-0090000000-4168b233e561b0b81c73
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-0002-0090000000-a1ab863d19814aef0a9d
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-0002-0090000000-6f41b2bb7516cd8b1650
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-0fr2-0090000000-fe3e8cb60eedef98539b
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0gir-0290000000-baf38ffd29c999ceddf5
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-0udi-0590000000-f98d8b344b0db6aa8183
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]-164.19545
predicted
DeepCCS 1.0 (2019)
[M+H]+166.55345
predicted
DeepCCS 1.0 (2019)
[M+Na]+173.04617
predicted
DeepCCS 1.0 (2019)

Targets

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Details1. Biotin carboxylase
Kind
Protein
Organism
Escherichia coli (strain K12)
Pharmacological action
Unknown
General Function
Metal ion binding
Specific Function
This protein is a component of the acetyl coenzyme A carboxylase complex; first, biotin carboxylase catalyzes the carboxylation of the carrier protein and then the transcarboxylase transfers the ca...
Gene Name
accC
Uniprot ID
P24182
Uniprot Name
Biotin carboxylase
Molecular Weight
49320.32 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 21:28 / Updated at June 12, 2020 16:52