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1-(1-Methoxyethyl)-8,13-dihydroindolo[2',3':3,4]pyrido[1,2-b][2,7]naphthyridine-5(7H)-one

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 4c7e66a9-d16a-4921-bb82-9fc489c5cfe5
Taxonomy Organoheterocyclic compounds > Indoles and derivatives > Pyridoindoles > Beta carbolines
IUPAC Name 19-(1-methoxyethyl)-3,13,17-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(21),2(10),4,6,8,15,17,19-octaen-14-one
SMILES (Canonical) CC(C1=C2C=C3C4=C(CCN3C(=O)C2=CN=C1)C5=CC=CC=C5N4)OC
SMILES (Isomeric) CC(C1=C2C=C3C4=C(CCN3C(=O)C2=CN=C1)C5=CC=CC=C5N4)OC
InChI InChI=1S/C21H19N3O2/c1-12(26-2)16-10-22-11-17-15(16)9-19-20-14(7-8-24(19)21(17)25)13-5-3-4-6-18(13)23-20/h3-6,9-12,23H,7-8H2,1-2H3
InChI Key WAMOGKFNOWIIFK-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C21H19N3O2
Molecular Weight 345.40 g/mol
Exact Mass 345.147726857 g/mol
Topological Polar Surface Area (TPSA) 58.20 Ų
XlogP 2.30
Atomic LogP (AlogP) 3.81
H-Bond Acceptor 4
H-Bond Donor 1
Rotatable Bonds 2

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 1-(1-Methoxyethyl)-8,13-dihydroindolo[2',3':3,4]pyrido[1,2-b][2,7]naphthyridine-5(7H)-one

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9927 99.27%
Caco-2 + 0.6443 64.43%
Blood Brain Barrier + 0.9379 93.79%
Human oral bioavailability - 0.6286 62.86%
Subcellular localzation Mitochondria 0.8640 86.40%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8972 89.72%
OATP1B3 inhibitior + 0.9416 94.16%
MATE1 inhibitior - 0.8400 84.00%
OCT2 inhibitior + 0.6928 69.28%
BSEP inhibitior + 0.9036 90.36%
P-glycoprotein inhibitior + 0.5718 57.18%
P-glycoprotein substrate - 0.6446 64.46%
CYP3A4 substrate + 0.6342 63.42%
CYP2C9 substrate - 0.5943 59.43%
CYP2D6 substrate - 0.8412 84.12%
CYP3A4 inhibition + 0.7972 79.72%
CYP2C9 inhibition - 0.7969 79.69%
CYP2C19 inhibition - 0.7700 77.00%
CYP2D6 inhibition - 0.5866 58.66%
CYP1A2 inhibition + 0.9226 92.26%
CYP2C8 inhibition - 0.5577 55.77%
CYP inhibitory promiscuity + 0.7514 75.14%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.9600 96.00%
Carcinogenicity (trinary) Non-required 0.6578 65.78%
Eye corrosion - 0.9916 99.16%
Eye irritation - 0.9847 98.47%
Skin irritation - 0.8213 82.13%
Skin corrosion - 0.9578 95.78%
Ames mutagenesis - 0.6800 68.00%
Human Ether-a-go-go-Related Gene inhibition - 0.5536 55.36%
Micronuclear + 0.7400 74.00%
Hepatotoxicity + 0.5396 53.96%
skin sensitisation - 0.9269 92.69%
Respiratory toxicity + 0.8444 84.44%
Reproductive toxicity + 0.9444 94.44%
Mitochondrial toxicity + 0.8000 80.00%
Nephrotoxicity - 0.5883 58.83%
Acute Oral Toxicity (c) II 0.4788 47.88%
Estrogen receptor binding + 0.9035 90.35%
Androgen receptor binding - 0.4851 48.51%
Thyroid receptor binding + 0.7798 77.98%
Glucocorticoid receptor binding + 0.7823 78.23%
Aromatase binding + 0.5577 55.77%
PPAR gamma + 0.6395 63.95%
Honey bee toxicity - 0.8255 82.55%
Biodegradation - 0.8750 87.50%
Crustacea aquatic toxicity + 0.5300 53.00%
Fish aquatic toxicity - 0.7415 74.15%

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
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 98.29% 85.14%
CHEMBL5697 Q9GZT9 Egl nine homolog 1 97.75% 93.40%
CHEMBL2581 P07339 Cathepsin D 97.57% 98.95%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 96.42% 95.56%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.35% 96.09%
CHEMBL255 P29275 Adenosine A2b receptor 95.81% 98.59%
CHEMBL3192 Q9BY41 Histone deacetylase 8 93.51% 93.99%
CHEMBL2535 P11166 Glucose transporter 93.23% 98.75%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 92.03% 94.45%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 90.78% 91.11%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 89.36% 94.00%
CHEMBL1781 P11387 DNA topoisomerase I 88.68% 97.00%
CHEMBL3524 P56524 Histone deacetylase 4 88.39% 92.97%
CHEMBL5103 Q969S8 Histone deacetylase 10 88.00% 90.08%
CHEMBL3310 Q96DB2 Histone deacetylase 11 87.77% 88.56%
CHEMBL2424504 P29375 Lysine-specific demethylase 5A 87.42% 99.23%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 85.94% 99.23%
CHEMBL5409 Q8TDU6 G-protein coupled bile acid receptor 1 85.89% 93.65%
CHEMBL1293249 Q13887 Kruppel-like factor 5 85.80% 86.33%
CHEMBL2717 Q9HCR9 Phosphodiesterase 11A 82.54% 85.00%
CHEMBL1907 P15144 Aminopeptidase N 82.19% 93.31%
CHEMBL2378 P30307 Dual specificity phosphatase Cdc25C 82.03% 96.67%
CHEMBL5608 Q16288 NT-3 growth factor receptor 81.83% 95.89%
CHEMBL213 P08588 Beta-1 adrenergic receptor 81.48% 95.56%
CHEMBL1806 P11388 DNA topoisomerase II alpha 81.45% 89.00%
CHEMBL2094121 P14867 GABA-A receptor; alpha-1/beta-3/gamma-2 81.05% 95.50%
CHEMBL2002 P12268 Inosine-5'-monophosphate dehydrogenase 2 80.97% 98.21%
CHEMBL1951 P21397 Monoamine oxidase A 80.44% 91.49%

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.
Camptotheca acuminata
Cynara cardunculus

Cross-Links

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PubChem 5319508
NPASS NPC100471
LOTUS LTS0044390
wikiData Q105168419