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10-(2-Aminoethyl)-8,14-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,9,11,13,15-octaen-12-ol

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 ce7ddc9e-0c48-404a-bf74-735133b6109f
Taxonomy Organoheterocyclic compounds > Quinolines and derivatives > Benzoquinolines > Pyridoacridines > Pyrido[2,3,4-kl]acridines
IUPAC Name 10-(2-aminoethyl)-8,14-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,9,11,13,15-octaen-12-ol
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C17H15N3O/c18-7-5-10-9-14(21)17-15-12(6-8-19-17)11-3-1-2-4-13(11)20-16(10)15/h1-4,6,8-9,20-21H,5,7,18H2
InChI Key SDRSIBWTLLBWIV-UHFFFAOYSA-N
Popularity 3 references in papers

Physical and Chemical Properties

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Molecular Formula C17H15N3O
Molecular Weight 277.32 g/mol
Exact Mass 277.121512110 g/mol
Topological Polar Surface Area (TPSA) 71.20 Ų
XlogP 2.40
Atomic LogP (AlogP) 3.08
H-Bond Acceptor 3
H-Bond Donor 3
Rotatable Bonds 2

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 10-(2-Aminoethyl)-8,14-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,9,11,13,15-octaen-12-ol

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9864 98.64%
Caco-2 - 0.6903 69.03%
Blood Brain Barrier + 0.8250 82.50%
Human oral bioavailability - 0.6000 60.00%
Subcellular localzation Nucleus 0.4302 43.02%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.9223 92.23%
OATP1B3 inhibitior + 0.9509 95.09%
MATE1 inhibitior - 0.9200 92.00%
OCT2 inhibitior + 0.5750 57.50%
BSEP inhibitior - 0.4724 47.24%
P-glycoprotein inhibitior - 0.7839 78.39%
P-glycoprotein substrate - 0.6433 64.33%
CYP3A4 substrate + 0.5137 51.37%
CYP2C9 substrate - 0.8008 80.08%
CYP2D6 substrate + 0.4163 41.63%
CYP3A4 inhibition - 0.8604 86.04%
CYP2C9 inhibition - 0.8895 88.95%
CYP2C19 inhibition - 0.8183 81.83%
CYP2D6 inhibition + 0.7695 76.95%
CYP1A2 inhibition + 0.8580 85.80%
CYP2C8 inhibition + 0.7741 77.41%
CYP inhibitory promiscuity - 0.7075 70.75%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9200 92.00%
Carcinogenicity (trinary) Non-required 0.7310 73.10%
Eye corrosion - 0.9812 98.12%
Eye irritation - 0.9589 95.89%
Skin irritation - 0.7080 70.80%
Skin corrosion - 0.8797 87.97%
Ames mutagenesis + 0.8000 80.00%
Human Ether-a-go-go-Related Gene inhibition - 0.4328 43.28%
Micronuclear + 0.6500 65.00%
Hepatotoxicity - 0.5875 58.75%
skin sensitisation - 0.8361 83.61%
Respiratory toxicity + 0.7444 74.44%
Reproductive toxicity + 0.8889 88.89%
Mitochondrial toxicity + 0.9000 90.00%
Nephrotoxicity - 0.8747 87.47%
Acute Oral Toxicity (c) III 0.5066 50.66%
Estrogen receptor binding + 0.9318 93.18%
Androgen receptor binding + 0.7140 71.40%
Thyroid receptor binding + 0.6613 66.13%
Glucocorticoid receptor binding + 0.8931 89.31%
Aromatase binding + 0.8324 83.24%
PPAR gamma + 0.9408 94.08%
Honey bee toxicity - 0.9256 92.56%
Biodegradation - 0.9250 92.50%
Crustacea aquatic toxicity + 0.5300 53.00%
Fish aquatic toxicity - 0.9714 97.14%

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
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 99.74% 91.11%
CHEMBL240 Q12809 HERG 98.60% 89.76%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 95.29% 94.45%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 94.25% 96.09%
CHEMBL2292 Q13627 Dual-specificity tyrosine-phosphorylation regulated kinase 1A 93.54% 93.24%
CHEMBL3192 Q9BY41 Histone deacetylase 8 93.10% 93.99%
CHEMBL1806 P11388 DNA topoisomerase II alpha 91.87% 89.00%
CHEMBL2288 Q13526 Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 91.64% 91.71%
CHEMBL1781 P11387 DNA topoisomerase I 89.75% 97.00%
CHEMBL1287628 Q9Y5S8 NADPH oxidase 1 89.15% 95.48%
CHEMBL1937 Q92769 Histone deacetylase 2 89.01% 94.75%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 88.67% 95.56%
CHEMBL255 P29275 Adenosine A2b receptor 88.55% 98.59%
CHEMBL2035 P08912 Muscarinic acetylcholine receptor M5 87.86% 94.62%
CHEMBL3401 O75469 Pregnane X receptor 87.07% 94.73%
CHEMBL2535 P11166 Glucose transporter 86.58% 98.75%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 86.54% 94.00%
CHEMBL1951 P21397 Monoamine oxidase A 86.11% 91.49%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 86.02% 99.15%
CHEMBL3155 P34969 Serotonin 7 (5-HT7) receptor 85.89% 90.71%
CHEMBL3060 Q9Y345 Glycine transporter 2 84.85% 99.17%
CHEMBL3310 Q96DB2 Histone deacetylase 11 84.54% 88.56%
CHEMBL3492 P49721 Proteasome Macropain subunit 84.54% 90.24%
CHEMBL4101 P17612 cAMP-dependent protein kinase alpha-catalytic subunit 84.42% 82.86%
CHEMBL213 P08588 Beta-1 adrenergic receptor 83.84% 95.56%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 83.50% 85.14%
CHEMBL1293249 Q13887 Kruppel-like factor 5 81.98% 86.33%
CHEMBL4208 P20618 Proteasome component C5 80.99% 90.00%

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 10408119
LOTUS LTS0079084
wikiData Q105250800