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2-[(1S)-1-aminoethyl]-N-[2-(1H-indol-3-yl)ethyl]-1,3-thiazole-4-carboxamide

Table of Contents

Details
Physical and Chemical Properties
Synonyms
2D Structure
3D Structure
ADMET Properties
Targets (proven and/or predicted)
Plants that contains it
Cross-Links

Details

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Internal ID 66bfbe4e-4e04-4efd-8018-23fbf7f3e481
Taxonomy Organoheterocyclic compounds > Indoles and derivatives > Indoles > 3-alkylindoles
IUPAC Name 2-[(1S)-1-aminoethyl]-N-[2-(1H-indol-3-yl)ethyl]-1,3-thiazole-4-carboxamide
SMILES (Canonical) CC(C1=NC(=CS1)C(=O)NCCC2=CNC3=CC=CC=C32)N
SMILES (Isomeric) C[C@@H](C1=NC(=CS1)C(=O)NCCC2=CNC3=CC=CC=C32)N
InChI InChI=1S/C16H18N4OS/c1-10(17)16-20-14(9-22-16)15(21)18-7-6-11-8-19-13-5-3-2-4-12(11)13/h2-5,8-10,19H,6-7,17H2,1H3,(H,18,21)/t10-/m0/s1
InChI Key XWYCGSFRLLWGTP-JTQLQIEISA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C16H18N4OS
Molecular Weight 314.40 g/mol
Exact Mass 314.12013238 g/mol
Topological Polar Surface Area (TPSA) 112.00 Ų
XlogP 1.90
Atomic LogP (AlogP) 2.62
H-Bond Acceptor 4
H-Bond Donor 3
Rotatable Bonds 5

Synonyms

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SCHEMBL29876562
CHEBI:223958
2-[(1S)-1-aminoethyl]-N-[2-(1H-indol-3-yl)ethyl]-1,3-thiazole-4-carboxamide

2D Structure

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2D Structure of 2-[(1S)-1-aminoethyl]-N-[2-(1H-indol-3-yl)ethyl]-1,3-thiazole-4-carboxamide

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9946 99.46%
Caco-2 - 0.6623 66.23%
Blood Brain Barrier + 0.8000 80.00%
Human oral bioavailability - 0.5000 50.00%
Subcellular localzation Nucleus 0.3421 34.21%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.9400 94.00%
OATP1B3 inhibitior + 0.9467 94.67%
MATE1 inhibitior - 0.8809 88.09%
OCT2 inhibitior - 0.5000 50.00%
BSEP inhibitior + 0.6657 66.57%
P-glycoprotein inhibitior - 0.8104 81.04%
P-glycoprotein substrate + 0.7019 70.19%
CYP3A4 substrate + 0.5630 56.30%
CYP2C9 substrate - 0.5853 58.53%
CYP2D6 substrate - 0.7825 78.25%
CYP3A4 inhibition - 0.5203 52.03%
CYP2C9 inhibition - 0.7631 76.31%
CYP2C19 inhibition + 0.5216 52.16%
CYP2D6 inhibition - 0.8861 88.61%
CYP1A2 inhibition + 0.9274 92.74%
CYP2C8 inhibition - 0.7060 70.60%
CYP inhibitory promiscuity + 0.8506 85.06%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.8900 89.00%
Carcinogenicity (trinary) Non-required 0.6602 66.02%
Eye corrosion - 0.9913 99.13%
Eye irritation - 0.9952 99.52%
Skin irritation - 0.7624 76.24%
Skin corrosion - 0.9046 90.46%
Ames mutagenesis - 0.5500 55.00%
Human Ether-a-go-go-Related Gene inhibition + 0.8305 83.05%
Micronuclear + 0.5900 59.00%
Hepatotoxicity + 0.5345 53.45%
skin sensitisation - 0.8865 88.65%
Respiratory toxicity + 0.7889 78.89%
Reproductive toxicity + 0.9000 90.00%
Mitochondrial toxicity + 0.8625 86.25%
Nephrotoxicity - 0.9402 94.02%
Acute Oral Toxicity (c) III 0.6587 65.87%
Estrogen receptor binding + 0.8003 80.03%
Androgen receptor binding - 0.6349 63.49%
Thyroid receptor binding + 0.5949 59.49%
Glucocorticoid receptor binding - 0.5763 57.63%
Aromatase binding + 0.6062 60.62%
PPAR gamma + 0.6704 67.04%
Honey bee toxicity - 0.9390 93.90%
Biodegradation - 0.9250 92.50%
Crustacea aquatic toxicity - 0.7500 75.00%
Fish aquatic toxicity - 0.8651 86.51%

Targets

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Proven Targets:

CHEMBL ID UniProt ID Name Min activity Assay type Source
No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID UniProt ID Name Probability Model accuracy
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.32% 96.09%
CHEMBL1914 P06276 Butyrylcholinesterase 97.69% 95.00%
CHEMBL3830 Q2M2I8 Adaptor-associated kinase 96.98% 83.10%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 96.89% 91.11%
CHEMBL2581 P07339 Cathepsin D 95.94% 98.95%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 91.11% 99.23%
CHEMBL4225 P49760 Dual specificity protein kinase CLK2 90.04% 80.96%
CHEMBL3401 O75469 Pregnane X receptor 90.03% 94.73%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 89.48% 95.56%
CHEMBL230 P35354 Cyclooxygenase-2 89.01% 89.63%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 88.84% 92.62%
CHEMBL3959 P16083 Quinone reductase 2 87.51% 89.49%
CHEMBL255 P29275 Adenosine A2b receptor 86.54% 98.59%
CHEMBL3310 Q96DB2 Histone deacetylase 11 85.51% 88.56%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 84.25% 93.03%
CHEMBL2535 P11166 Glucose transporter 83.80% 98.75%
CHEMBL1293294 P51151 Ras-related protein Rab-9A 82.92% 87.67%
CHEMBL4101 P17612 cAMP-dependent protein kinase alpha-catalytic subunit 82.08% 82.86%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 81.55% 94.00%
CHEMBL4208 P20618 Proteasome component C5 81.22% 90.00%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 80.84% 94.45%
CHEMBL2885 P07451 Carbonic anhydrase III 80.63% 87.45%
CHEMBL2095226 P05556 Integrin alpha-5/beta-1 80.63% 96.39%
CHEMBL1287628 Q9Y5S8 NADPH oxidase 1 80.26% 95.48%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
To see more specific details click the taxa you are interested in.
There are no matching plants.

Cross-Links

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PubChem 139589175
LOTUS LTS0221241
wikiData Q105343873