6-[2-(1H-INDOL-6-YL)ETHYL]PYRIDIN-2-AMINE

Identification

Logo pink
Are you a
new drug developer?
Contact us to learn more about our customized products and solutions.
Name
6-[2-(1H-INDOL-6-YL)ETHYL]PYRIDIN-2-AMINE
Accession Number
DB07206
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: 237.2997
Monoisotopic: 237.126597495
Chemical Formula
C15H15N3
InChI Key
OSHSZKRWKLQZBV-UHFFFAOYSA-N
InChI
InChI=1S/C15H15N3/c16-15-3-1-2-13(18-15)7-5-11-4-6-12-8-9-17-14(12)10-11/h1-4,6,8-10,17H,5,7H2,(H2,16,18)
IUPAC Name
6-[2-(1H-indol-6-yl)ethyl]pyridin-2-amine
SMILES
NC1=NC(CCC2=CC=C3C=CNC3=C2)=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
11586735
PubChem Substance
99443677
ChemSpider
9761499
BindingDB
15779
ChEMBL
CHEMBL221118
HET
6IP
PDB Entries
2ohp

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 Solubility0.0182 mg/mLALOGPS
logP3.21ALOGPS
logP3.03ChemAxon
logS-4.1ALOGPS
pKa (Strongest Acidic)16.58ChemAxon
pKa (Strongest Basic)7.38ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area54.7 Å2ChemAxon
Rotatable Bond Count3ChemAxon
Refractivity73.92 m3·mol-1ChemAxon
Polarizability27.09 Å3ChemAxon
Number of Rings3ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted ADMET features
PropertyValueProbability
Human Intestinal Absorption+0.9574
Blood Brain Barrier+0.9849
Caco-2 permeable-0.6512
P-glycoprotein substrateNon-substrate0.6154
P-glycoprotein inhibitor INon-inhibitor0.9364
P-glycoprotein inhibitor IINon-inhibitor0.5762
Renal organic cation transporterInhibitor0.5128
CYP450 2C9 substrateNon-substrate0.8406
CYP450 2D6 substrateNon-substrate0.8322
CYP450 3A4 substrateNon-substrate0.7439
CYP450 1A2 substrateInhibitor0.8072
CYP450 2C9 inhibitorNon-inhibitor0.6692
CYP450 2D6 inhibitorNon-inhibitor0.7945
CYP450 2C19 inhibitorNon-inhibitor0.634
CYP450 3A4 inhibitorInhibitor0.5459
CYP450 inhibitory promiscuityHigh CYP Inhibitory Promiscuity0.7604
Ames testAMES toxic0.8224
CarcinogenicityNon-carcinogens0.9382
BiodegradationNot ready biodegradable0.9915
Rat acute toxicity2.7293 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.8682
hERG inhibition (predictor II)Non-inhibitor0.7136
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-MSNot Available
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 indoles. These are compounds containing an indole moiety, which consists of pyrrole ring fused to benzene to form 2,3-benzopyrrole.
Kingdom
Organic compounds
Super Class
Organoheterocyclic compounds
Class
Indoles and derivatives
Sub Class
Indoles
Direct Parent
Indoles
Alternative Parents
Aminopyridines and derivatives / Imidolactams / Benzenoids / Pyrroles / Heteroaromatic compounds / Azacyclic compounds / Primary amines / Organopnictogen compounds / Hydrocarbon derivatives
Substituents
Indole / Aminopyridine / Imidolactam / Benzenoid / Pyridine / Heteroaromatic compound / Pyrrole / Azacycle / Organic nitrogen compound / Organopnictogen compound
Molecular Framework
Aromatic heteropolycyclic 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 15:19 / Updated on June 04, 2019 06:36