N~3~-[3-(5-METHOXYPYRIDIN-3-YL)BENZYL]PYRIDINE-2,3-DIAMINE

Identification

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Name
N~3~-[3-(5-METHOXYPYRIDIN-3-YL)BENZYL]PYRIDINE-2,3-DIAMINE
Accession Number
DB07303
Type
Small Molecule
Groups
Experimental
Description
Not Available
Structure
Thumb
Synonyms
Not Available
Categories
Not Available
UNII
Not Available
CAS number
Not Available
Weight
Average: 306.3617
Monoisotopic: 306.148061218
Chemical Formula
C18H18N4O
InChI Key
PGAWZMRRCVSRIM-UHFFFAOYSA-N
InChI
InChI=1S/C18H18N4O/c1-23-16-9-15(11-20-12-16)14-5-2-4-13(8-14)10-22-17-6-3-7-21-18(17)19/h2-9,11-12,22H,10H2,1H3,(H2,19,21)
IUPAC Name
N3-{[3-(5-methoxypyridin-3-yl)phenyl]methyl}pyridine-2,3-diamine
SMILES
COC1=CN=CC(=C1)C1=CC(CNC2=CC=CN=C2N)=CC=C1

Pharmacology

Indication
Not Available
Pharmacodynamics
Not Available
Mechanism of action
TargetActionsOrganism
UBeta-secretase 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
Toxicity
Not Available
Affected organisms
Not Available
Pathways
Not Available
Pharmacogenomic Effects/ADRs
Not Available

Interactions

Drug Interactions
Not Available
Food Interactions
Not Available

References

General References
Not Available
External Links
PubChem Compound
11500493
PubChem Substance
99443774
ChemSpider
9675295
BindingDB
15783
ChEMBL
CHEMBL220396
HET
9IP
PDB Entries
2ohs

Clinical Trials

Clinical Trials
Not Available

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 Solubility0.0246 mg/mLALOGPS
logP2.67ALOGPS
logP1.99ChemAxon
logS-4.1ALOGPS
pKa (Strongest Basic)7.12ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area73.06 Å2ChemAxon
Rotatable Bond Count5ChemAxon
Refractivity93.16 m3·mol-1ChemAxon
Polarizability33.79 Å3ChemAxon
Number of Rings3ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted ADMET features
PropertyValueProbability
Human Intestinal Absorption+0.9733
Blood Brain Barrier+0.9247
Caco-2 permeable+0.5119
P-glycoprotein substrateSubstrate0.6402
P-glycoprotein inhibitor INon-inhibitor0.9321
P-glycoprotein inhibitor IINon-inhibitor0.7822
Renal organic cation transporterNon-inhibitor0.7472
CYP450 2C9 substrateNon-substrate0.8132
CYP450 2D6 substrateNon-substrate0.7708
CYP450 3A4 substrateNon-substrate0.6281
CYP450 1A2 substrateInhibitor0.6766
CYP450 2C9 inhibitorNon-inhibitor0.9326
CYP450 2D6 inhibitorNon-inhibitor0.6176
CYP450 2C19 inhibitorInhibitor0.7038
CYP450 3A4 inhibitorInhibitor0.5
CYP450 inhibitory promiscuityHigh CYP Inhibitory Promiscuity0.7616
Ames testAMES toxic0.5266
CarcinogenicityNon-carcinogens0.9209
BiodegradationNot ready biodegradable1.0
Rat acute toxicity2.5290 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.868
hERG inhibition (predictor II)Inhibitor0.5595
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/MSNot Available
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSNot Available

Taxonomy

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
Phenylmethylamines / Benzylamines / Secondary alkylarylamines / Aralkylamines / Aminopyridines and derivatives / Alkyl aryl ethers / Imidolactams / Heteroaromatic compounds / Azacyclic compounds / Primary amines
show 2 more
Substituents
3-phenylpyridine / Benzylamine / Phenylmethylamine / Alkyl aryl ether / Aminopyridine / Secondary aliphatic/aromatic amine / Aralkylamine / Imidolactam / Benzenoid / Monocyclic benzene moiety
show 13 more
Molecular Framework
Aromatic heteromonocyclic compounds
External Descriptors
Not Available

Targets

Kind
Protein
Organism
Humans
Pharmacological action
Unknown
General Function
Peptidase activity
Specific Function
Responsible for the proteolytic processing of the amyloid precursor protein (APP). Cleaves at the N-terminus of the A-beta peptide sequence, between residues 671 and 672 of APP, leads to the genera...
Gene Name
BACE1
Uniprot ID
P56817
Uniprot Name
Beta-secretase 1
Molecular Weight
55710.28 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. [PubMed:10592235]

Drug created on September 15, 2010 15:20 / Updated on June 04, 2019 06:38