NAV

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

Identification

Generic Name
6-[2-(1H-INDOL-6-YL)ETHYL]PYRIDIN-2-AMINE
DrugBank Accession Number
DB07206
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
3D
Similar Structures
Weight
Average: 237.2997
Monoisotopic: 237.126597495
Chemical Formula
C15H15N3
Synonyms
Not Available
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Pharmacology

Indication

Not Available

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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

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 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
Amine / Aminopyridine / Aromatic heteropolycyclic compound / Azacycle / Benzenoid / Heteroaromatic compound / Hydrocarbon derivative / Imidolactam / Indole / Organic nitrogen compound
Molecular Framework
Aromatic heteropolycyclic compounds
External Descriptors
Not Available
Affected organisms
Not Available

Chemical Identifiers

UNII
K7KY60XF2T
CAS number
Not Available
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

References

General References
Not Available
PubChem Compound
11586735
PubChem Substance
99443677
ChemSpider
9761499
BindingDB
15779
ChEMBL
CHEMBL221118
ZINC
ZINC000011525586
PDBe Ligand
6IP
PDB Entries
2ohp

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 Solubility0.0182 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-MSsplash10-0ke9-1940000000-ca7d56a5adc8eb7108f3
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-000i-0090000000-941aa6ca385d2b2b4d49
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-000i-0090000000-edb5685acb615b63a7f0
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-000i-0090000000-6430312e8c0889b74146
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-000i-1490000000-292e1bbdbb0935e0b08d
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-00o0-2910000000-af53cb5263ae9a47f680
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-00kf-1900000000-5d22923b82edf7a3042b
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]-160.06207
predicted
DeepCCS 1.0 (2019)
[M+H]+162.42007
predicted
DeepCCS 1.0 (2019)
[M+Na]+168.51321
predicted
DeepCCS 1.0 (2019)

Targets

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Details1. Beta-secretase 1
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. [Article]

Drug created at September 15, 2010 21:19 / Updated at June 12, 2020 16:52