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7-Methoxy-3,11,21-triazapentacyclo[12.7.0.02,10.04,9.015,20]henicosa-1(14),2,4(9),5,7,10,12,15,17,19-decaene

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 7dc3d24a-a845-4792-b83b-4aa7d472a97a
Taxonomy Organoheterocyclic compounds > Pyrroloazepines
IUPAC Name 7-methoxy-3,11,21-triazapentacyclo[12.7.0.02,10.04,9.015,20]henicosa-1(14),2,4(9),5,7,10,12,15,17,19-decaene
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C19H13N3O/c1-23-11-6-7-16-14(10-11)17-19(22-16)18-13(8-9-20-17)12-4-2-3-5-15(12)21-18/h2-10,21H,1H3
InChI Key KOOCXIZXRFRLJU-UHFFFAOYSA-N
Popularity 3 references in papers

Physical and Chemical Properties

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Molecular Formula C19H13N3O
Molecular Weight 299.30 g/mol
Exact Mass 299.105862047 g/mol
Topological Polar Surface Area (TPSA) 50.80 Ų
XlogP 3.60
Atomic LogP (AlogP) 4.38
H-Bond Acceptor 3
H-Bond Donor 1
Rotatable Bonds 1

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 7-Methoxy-3,11,21-triazapentacyclo[12.7.0.02,10.04,9.015,20]henicosa-1(14),2,4(9),5,7,10,12,15,17,19-decaene

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 1.0000 100.00%
Caco-2 + 0.6896 68.96%
Blood Brain Barrier + 0.7879 78.79%
Human oral bioavailability + 0.5714 57.14%
Subcellular localzation Mitochondria 0.6214 62.14%
OATP2B1 inhibitior - 0.8538 85.38%
OATP1B1 inhibitior + 0.9279 92.79%
OATP1B3 inhibitior + 0.9596 95.96%
MATE1 inhibitior - 0.7800 78.00%
OCT2 inhibitior - 0.7250 72.50%
BSEP inhibitior + 0.8889 88.89%
P-glycoprotein inhibitior - 0.5246 52.46%
P-glycoprotein substrate - 0.6493 64.93%
CYP3A4 substrate + 0.5717 57.17%
CYP2C9 substrate - 0.8229 82.29%
CYP2D6 substrate - 0.7345 73.45%
CYP3A4 inhibition + 0.7600 76.00%
CYP2C9 inhibition - 0.6811 68.11%
CYP2C19 inhibition - 0.6670 66.70%
CYP2D6 inhibition + 0.8146 81.46%
CYP1A2 inhibition + 0.9636 96.36%
CYP2C8 inhibition + 0.8274 82.74%
CYP inhibitory promiscuity + 0.8538 85.38%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.9123 91.23%
Carcinogenicity (trinary) Non-required 0.4829 48.29%
Eye corrosion - 0.9874 98.74%
Eye irritation + 0.8730 87.30%
Skin irritation - 0.7990 79.90%
Skin corrosion - 0.9505 95.05%
Ames mutagenesis + 0.8900 89.00%
Human Ether-a-go-go-Related Gene inhibition - 0.3672 36.72%
Micronuclear + 0.8800 88.00%
Hepatotoxicity + 0.6148 61.48%
skin sensitisation - 0.9121 91.21%
Respiratory toxicity - 0.6000 60.00%
Reproductive toxicity + 0.7000 70.00%
Mitochondrial toxicity - 0.6750 67.50%
Nephrotoxicity - 0.7607 76.07%
Acute Oral Toxicity (c) III 0.6929 69.29%
Estrogen receptor binding + 0.9690 96.90%
Androgen receptor binding + 0.9312 93.12%
Thyroid receptor binding + 0.8699 86.99%
Glucocorticoid receptor binding + 0.9403 94.03%
Aromatase binding + 0.9072 90.72%
PPAR gamma + 0.8045 80.45%
Honey bee toxicity - 0.9314 93.14%
Biodegradation - 0.9750 97.50%
Crustacea aquatic toxicity + 0.7700 77.00%
Fish aquatic toxicity - 0.5529 55.29%

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
CHEMBL240 Q12809 HERG 98.67% 89.76%
CHEMBL1951 P21397 Monoamine oxidase A 98.64% 91.49%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 96.68% 91.11%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 95.01% 85.14%
CHEMBL2095172 P14867 GABA-A receptor; alpha-1/beta-2/gamma-2 94.82% 92.67%
CHEMBL2035 P08912 Muscarinic acetylcholine receptor M5 93.95% 94.62%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 93.86% 96.09%
CHEMBL1907 P15144 Aminopeptidase N 93.69% 93.31%
CHEMBL2292 Q13627 Dual-specificity tyrosine-phosphorylation regulated kinase 1A 93.63% 93.24%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 93.51% 94.00%
CHEMBL1781 P11387 DNA topoisomerase I 91.08% 97.00%
CHEMBL2716 Q8WUI4 Histone deacetylase 7 90.70% 89.44%
CHEMBL1293249 Q13887 Kruppel-like factor 5 89.64% 86.33%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 89.56% 99.15%
CHEMBL3192 Q9BY41 Histone deacetylase 8 89.06% 93.99%
CHEMBL4145 Q9UKV0 Histone deacetylase 9 88.49% 85.49%
CHEMBL3714130 P46095 G-protein coupled receptor 6 88.33% 97.36%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 88.25% 95.56%
CHEMBL1868 P17948 Vascular endothelial growth factor receptor 1 88.18% 96.47%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 88.04% 96.00%
CHEMBL1821 P08173 Muscarinic acetylcholine receptor M4 87.38% 94.08%
CHEMBL5747 Q92793 CREB-binding protein 87.07% 95.12%
CHEMBL4224 P49759 Dual specificty protein kinase CLK1 86.23% 85.30%
CHEMBL4208 P20618 Proteasome component C5 85.03% 90.00%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 84.29% 99.23%
CHEMBL2378 P30307 Dual specificity phosphatase Cdc25C 84.11% 96.67%
CHEMBL2288 Q13526 Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 83.83% 91.71%
CHEMBL2581 P07339 Cathepsin D 83.19% 98.95%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 82.71% 95.50%
CHEMBL4302 P08183 P-glycoprotein 1 82.33% 92.98%
CHEMBL3060 Q9Y345 Glycine transporter 2 82.30% 99.17%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 82.29% 92.62%
CHEMBL2095226 P05556 Integrin alpha-5/beta-1 82.27% 96.39%
CHEMBL255 P29275 Adenosine A2b receptor 81.98% 98.59%
CHEMBL1907598 P05106 Integrin alpha-V/beta-3 80.19% 95.71%
CHEMBL1806 P11388 DNA topoisomerase II alpha 80.02% 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 10086104
LOTUS LTS0115443
wikiData Q105143912