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Indolo[3,2,1-ij]quinolino[4,5-bc][1,5]naphthyridine

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 8a1c5e50-9714-4140-9f80-72687dd6f4a8
Taxonomy Alkaloids and derivatives > Indolonaphthyridine alkaloids
IUPAC Name 1,11,18-triazahexacyclo[10.9.1.113,17.02,7.08,22.021,23]tricosa-2,4,6,8(22),9,11,13(23),14,16,18,20-undecaene
SMILES (Canonical) C1=CC=C2C(=C1)C3=C4N2C5=CC=NC6=CC=CC(=C65)C4=NC=C3
SMILES (Isomeric) C1=CC=C2C(=C1)C3=C4N2C5=CC=NC6=CC=CC(=C65)C4=NC=C3
InChI InChI=1S/C20H11N3/c1-2-7-16-12(4-1)13-8-10-22-19-14-5-3-6-15-18(14)17(9-11-21-15)23(16)20(13)19/h1-11H
InChI Key UWRYFTDQNAEPOE-UHFFFAOYSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C20H11N3
Molecular Weight 293.30 g/mol
Exact Mass 293.095297364 g/mol
Topological Polar Surface Area (TPSA) 30.20 Ų
XlogP 3.90
Atomic LogP (AlogP) 4.71
H-Bond Acceptor 3
H-Bond Donor 0
Rotatable Bonds 0

Synonyms

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Indolo[3,2,1-ij]quinolino[4,5-bc][1,5]naphthyridine
DTXSID50561459
indolo[3,2,1-de]quinolino[4,5-gh][1,5]naphthyridine
1,11,18-triazahexacyclo[10.9.1.1,.0,.0,.0,]tricosa-2(7),3,5,8,10,12(22),13,15,17,19,21(23)-undecaene

2D Structure

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2D Structure of Indolo[3,2,1-ij]quinolino[4,5-bc][1,5]naphthyridine

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9894 98.94%
Caco-2 + 0.7567 75.67%
Blood Brain Barrier + 0.8500 85.00%
Human oral bioavailability + 0.5714 57.14%
Subcellular localzation Mitochondria 0.6897 68.97%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.9484 94.84%
OATP1B3 inhibitior + 0.9538 95.38%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.6319 63.19%
BSEP inhibitior + 0.7705 77.05%
P-glycoprotein inhibitior - 0.7955 79.55%
P-glycoprotein substrate - 0.6148 61.48%
CYP3A4 substrate + 0.5693 56.93%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.7700 77.00%
CYP3A4 inhibition - 0.5533 55.33%
CYP2C9 inhibition - 0.8170 81.70%
CYP2C19 inhibition - 0.8126 81.26%
CYP2D6 inhibition + 0.5296 52.96%
CYP1A2 inhibition + 0.8830 88.30%
CYP2C8 inhibition + 0.7410 74.10%
CYP inhibitory promiscuity + 0.7823 78.23%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.9600 96.00%
Carcinogenicity (trinary) Non-required 0.5630 56.30%
Eye corrosion - 0.9449 94.49%
Eye irritation + 0.7907 79.07%
Skin irritation + 0.7299 72.99%
Skin corrosion - 0.9282 92.82%
Ames mutagenesis + 0.7800 78.00%
Human Ether-a-go-go-Related Gene inhibition - 0.5610 56.10%
Micronuclear + 0.8359 83.59%
Hepatotoxicity + 0.7125 71.25%
skin sensitisation - 0.8687 86.87%
Respiratory toxicity - 0.5000 50.00%
Reproductive toxicity + 0.7222 72.22%
Mitochondrial toxicity + 0.6000 60.00%
Nephrotoxicity - 0.7215 72.15%
Acute Oral Toxicity (c) III 0.6897 68.97%
Estrogen receptor binding + 0.9531 95.31%
Androgen receptor binding + 0.6206 62.06%
Thyroid receptor binding + 0.8450 84.50%
Glucocorticoid receptor binding + 0.9349 93.49%
Aromatase binding + 0.9350 93.50%
PPAR gamma + 0.9080 90.80%
Honey bee toxicity - 0.8947 89.47%
Biodegradation - 0.9750 97.50%
Crustacea aquatic toxicity + 0.5900 59.00%
Fish aquatic toxicity - 0.3816 38.16%

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
CHEMBL1951 P21397 Monoamine oxidase A 95.59% 91.49%
CHEMBL1868 P17948 Vascular endothelial growth factor receptor 1 95.05% 96.47%
CHEMBL1806 P11388 DNA topoisomerase II alpha 94.63% 89.00%
CHEMBL2581 P07339 Cathepsin D 93.88% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 91.79% 96.09%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 91.72% 85.14%
CHEMBL2637 P53779 c-Jun N-terminal kinase 3 91.03% 92.75%
CHEMBL1914 P06276 Butyrylcholinesterase 90.77% 95.00%
CHEMBL2378 P30307 Dual specificity phosphatase Cdc25C 90.07% 96.67%
CHEMBL1293249 Q13887 Kruppel-like factor 5 89.19% 86.33%
CHEMBL2094121 P14867 GABA-A receptor; alpha-1/beta-3/gamma-2 87.86% 95.50%
CHEMBL2292 Q13627 Dual-specificity tyrosine-phosphorylation regulated kinase 1A 86.74% 93.24%
CHEMBL1781 P11387 DNA topoisomerase I 86.48% 97.00%
CHEMBL3476 O15111 Inhibitor of nuclear factor kappa B kinase alpha subunit 86.42% 95.83%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 85.60% 99.23%
CHEMBL2535 P11166 Glucose transporter 85.33% 98.75%
CHEMBL2095172 P14867 GABA-A receptor; alpha-1/beta-2/gamma-2 85.23% 92.67%
CHEMBL5678 P34947 G protein-coupled receptor kinase 5 83.67% 88.00%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 83.54% 95.56%
CHEMBL5903 Q04771 Activin receptor type-1 83.11% 89.93%
CHEMBL4306 P22460 Voltage-gated potassium channel subunit Kv1.5 82.90% 94.03%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 82.84% 94.00%
CHEMBL1899 P46098 Serotonin 3a (5-HT3a) receptor 81.65% 100.00%
CHEMBL2095226 P05556 Integrin alpha-5/beta-1 81.32% 96.39%
CHEMBL5805 Q9NR97 Toll-like receptor 8 80.38% 96.25%

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 14542905
LOTUS LTS0096524
wikiData Q82445282