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

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

External Links

PubChem Compound: 11586735
PubChem Substance: 99443677
ChemSpider: 9761499
BindingDB: 15779
ChEMBL: CHEMBL221118
ZINC: ZINC000011525586
PDBe Ligand: 6IP

PDB Entries

2ohp

Clinical Trials

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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

Property	Value	Source
Water Solubility	0.0182 mg/mL	ALOGPS
logP	3.21	ALOGPS
logP	3.03	Chemaxon
logS	-4.1	ALOGPS
pKa (Strongest Acidic)	16.58	Chemaxon
pKa (Strongest Basic)	7.38	Chemaxon
Physiological Charge	1	Chemaxon
Hydrogen Acceptor Count	2	Chemaxon
Hydrogen Donor Count	2	Chemaxon
Polar Surface Area	54.7 Å²	Chemaxon
Rotatable Bond Count	3	Chemaxon
Refractivity	73.92 m³·mol^-1	Chemaxon
Polarizability	27.09 Å³	Chemaxon
Number of Rings	3	Chemaxon
Bioavailability	1	Chemaxon
Rule of Five	Yes	Chemaxon
Ghose Filter	Yes	Chemaxon
Veber's Rule	No	Chemaxon
MDDR-like Rule	No	Chemaxon

Predicted ADMET Features

Property	Value	Probability
Human Intestinal Absorption	+	0.9574
Blood Brain Barrier	+	0.9849
Caco-2 permeable	-	0.6512
P-glycoprotein substrate	Non-substrate	0.6154
P-glycoprotein inhibitor I	Non-inhibitor	0.9364
P-glycoprotein inhibitor II	Non-inhibitor	0.5762
Renal organic cation transporter	Inhibitor	0.5128
CYP450 2C9 substrate	Non-substrate	0.8406
CYP450 2D6 substrate	Non-substrate	0.8322
CYP450 3A4 substrate	Non-substrate	0.7439
CYP450 1A2 substrate	Inhibitor	0.8072
CYP450 2C9 inhibitor	Non-inhibitor	0.6692
CYP450 2D6 inhibitor	Non-inhibitor	0.7945
CYP450 2C19 inhibitor	Non-inhibitor	0.634
CYP450 3A4 inhibitor	Inhibitor	0.5459
CYP450 inhibitory promiscuity	High CYP Inhibitory Promiscuity	0.7604
Ames test	AMES toxic	0.8224
Carcinogenicity	Non-carcinogens	0.9382
Biodegradation	Not ready biodegradable	0.9915
Rat acute toxicity	2.7293 LD50, mol/kg	Not applicable
hERG inhibition (predictor I)	Weak inhibitor	0.8682
hERG inhibition (predictor II)	Non-inhibitor	0.7136

ADMET data is predicted using admetSAR, a free tool for evaluating chemical ADMET properties. (23092397)

Spectra

Mass Spec (NIST)

Not Available

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted GC-MS Spectrum - GC-MS	Predicted GC-MS	splash10-0ke9-1940000000-ca7d56a5adc8eb7108f3
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-000i-0090000000-941aa6ca385d2b2b4d49
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-000i-0090000000-edb5685acb615b63a7f0
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-000i-0090000000-6430312e8c0889b74146
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-000i-1490000000-292e1bbdbb0935e0b08d
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-00o0-2910000000-af53cb5263ae9a47f680
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-00kf-1900000000-5d22923b82edf7a3042b
Predicted 1H NMR Spectrum	1D NMR	Not Applicable
Predicted 13C NMR Spectrum	1D NMR	Not Applicable

Chromatographic Properties

Collision Cross Sections (CCS)

Adduct	CCS Value (Å²)	Source type	Source
[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: 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 generation and extracellular release of beta-cleaved soluble APP, and a corresponding cell-associated C-terminal fragment which is later released by gamma-secretase (PubMed:10656250, PubMed:10677483, PubMed:20354142). Cleaves CHL1 (By similarity)
Specific Function: amyloid-beta binding
Gene Name: BACE1
Uniprot ID: P56817
Uniprot Name: Beta-secretase 1
Molecular Weight: 55763.33 Da

References

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

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

Identification

Structure for 6-[2-(1H-INDOL-6-YL)ETHYL]PYRIDIN-2-AMINE (DB07206)

Pharmacology

Interactions

Categories

Chemical Identifiers

References

Clinical Trials

Clinical Trial & Rare Diseases Add-on Data Package

Pharmacoeconomics

Properties

Spectra

Collision Cross Sections (CCS)

Targets

References