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Nevaltophin D

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 3005fb00-066c-4bfd-bd8b-824323cd62a7
Taxonomy Organoheterocyclic compounds > Indoles and derivatives > Indoles > 3-alkylindoles
IUPAC Name N-[(2S)-1-[2-(1H-indol-3-yl)ethylamino]-3-methyl-1-oxobutan-2-yl]-N,3-dimethyl-2-oxopentanamide
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C22H31N3O3/c1-6-15(4)20(26)22(28)25(5)19(14(2)3)21(27)23-12-11-16-13-24-18-10-8-7-9-17(16)18/h7-10,13-15,19,24H,6,11-12H2,1-5H3,(H,23,27)/t15?,19-/m0/s1
InChI Key HLFLCRYVHOAXOU-FUBQLUNQSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C22H31N3O3
Molecular Weight 385.50 g/mol
Exact Mass 385.23654186 g/mol
Topological Polar Surface Area (TPSA) 82.30 Ų
XlogP 3.80

Synonyms

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Nevaltophin_D
CHEBI:218895
N-[(2S)-1-[2-(1H-indol-3-yl)ethylamino]-3-methyl-1-oxobutan-2-yl]-N,3-dimethyl-2-oxopentanamide

2D Structure

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2D Structure of Nevaltophin D

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
No predicted properties yet!

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
CHEMBL2581 P07339 Cathepsin D 99.32% 98.95%
CHEMBL1914 P06276 Butyrylcholinesterase 98.56% 95.00%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.85% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 97.77% 91.11%
CHEMBL2885 P07451 Carbonic anhydrase III 92.90% 87.45%
CHEMBL255 P29275 Adenosine A2b receptor 91.85% 98.59%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 91.00% 95.56%
CHEMBL221 P23219 Cyclooxygenase-1 90.28% 90.17%
CHEMBL3155 P34969 Serotonin 7 (5-HT7) receptor 87.29% 90.71%
CHEMBL5261 Q7L7X3 Serine/threonine-protein kinase TAO1 86.29% 89.33%
CHEMBL4208 P20618 Proteasome component C5 85.25% 90.00%
CHEMBL1287628 Q9Y5S8 NADPH oxidase 1 84.56% 95.48%
CHEMBL3310 Q96DB2 Histone deacetylase 11 84.53% 88.56%
CHEMBL5028 O14672 ADAM10 83.06% 97.50%
CHEMBL1907591 P30926 Neuronal acetylcholine receptor; alpha4/beta4 82.87% 100.00%
CHEMBL5103 Q969S8 Histone deacetylase 10 82.67% 90.08%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 81.89% 92.62%
CHEMBL3492 P49721 Proteasome Macropain subunit 81.11% 90.24%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 80.76% 96.00%
CHEMBL1806 P11388 DNA topoisomerase II alpha 80.26% 89.00%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
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There are no matching plants.

Cross-Links

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PubChem 132509319
LOTUS LTS0203041
wikiData Q105030125