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N-[2-[6-([1,3]dioxolo[4,5-h]isoquinolin-7-yl)-1,3-benzodioxol-5-yl]ethyl]-N-methylformamide

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 09e04ba2-e364-4c5b-a61f-9883ccad83cb
Taxonomy Organoheterocyclic compounds > Isoquinolines and derivatives
IUPAC Name N-[2-[6-([1,3]dioxolo[4,5-h]isoquinolin-7-yl)-1,3-benzodioxol-5-yl]ethyl]-N-methylformamide
SMILES (Canonical) CN(CCC1=CC2=C(C=C1C3=NC=C4C(=C3)C=CC5=C4OCO5)OCO2)C=O
SMILES (Isomeric) CN(CCC1=CC2=C(C=C1C3=NC=C4C(=C3)C=CC5=C4OCO5)OCO2)C=O
InChI InChI=1S/C21H18N2O5/c1-23(10-24)5-4-14-7-19-20(27-11-26-19)8-15(14)17-6-13-2-3-18-21(28-12-25-18)16(13)9-22-17/h2-3,6-10H,4-5,11-12H2,1H3
InChI Key JXCSTESBYFFJSF-UHFFFAOYSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C21H18N2O5
Molecular Weight 378.40 g/mol
Exact Mass 378.12157168 g/mol
Topological Polar Surface Area (TPSA) 70.10 Ų
XlogP 3.20
Atomic LogP (AlogP) 2.99
H-Bond Acceptor 6
H-Bond Donor 0
Rotatable Bonds 5

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of N-[2-[6-([1,3]dioxolo[4,5-h]isoquinolin-7-yl)-1,3-benzodioxol-5-yl]ethyl]-N-methylformamide

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9682 96.82%
Caco-2 + 0.5211 52.11%
Blood Brain Barrier + 0.7750 77.50%
Human oral bioavailability - 0.5714 57.14%
Subcellular localzation Mitochondria 0.7079 70.79%
OATP2B1 inhibitior - 0.8632 86.32%
OATP1B1 inhibitior + 0.8969 89.69%
OATP1B3 inhibitior + 0.9450 94.50%
MATE1 inhibitior - 0.9200 92.00%
OCT2 inhibitior - 0.7750 77.50%
BSEP inhibitior + 0.9141 91.41%
P-glycoprotein inhibitior + 0.7998 79.98%
P-glycoprotein substrate - 0.6121 61.21%
CYP3A4 substrate + 0.6158 61.58%
CYP2C9 substrate - 0.7818 78.18%
CYP2D6 substrate - 0.8259 82.59%
CYP3A4 inhibition + 0.6007 60.07%
CYP2C9 inhibition + 0.6635 66.35%
CYP2C19 inhibition + 0.6012 60.12%
CYP2D6 inhibition + 0.5282 52.82%
CYP1A2 inhibition + 0.7453 74.53%
CYP2C8 inhibition + 0.4803 48.03%
CYP inhibitory promiscuity + 0.8194 81.94%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.9600 96.00%
Carcinogenicity (trinary) Non-required 0.5757 57.57%
Eye corrosion - 0.9897 98.97%
Eye irritation - 0.9815 98.15%
Skin irritation - 0.7665 76.65%
Skin corrosion - 0.9360 93.60%
Ames mutagenesis + 0.5300 53.00%
Human Ether-a-go-go-Related Gene inhibition - 0.5259 52.59%
Micronuclear + 0.6400 64.00%
Hepatotoxicity + 0.6250 62.50%
skin sensitisation - 0.8705 87.05%
Respiratory toxicity + 0.8444 84.44%
Reproductive toxicity + 0.8000 80.00%
Mitochondrial toxicity + 0.8250 82.50%
Nephrotoxicity + 0.4507 45.07%
Acute Oral Toxicity (c) III 0.6700 67.00%
Estrogen receptor binding + 0.8508 85.08%
Androgen receptor binding + 0.6881 68.81%
Thyroid receptor binding + 0.7315 73.15%
Glucocorticoid receptor binding + 0.8617 86.17%
Aromatase binding + 0.7100 71.00%
PPAR gamma + 0.6596 65.96%
Honey bee toxicity - 0.7937 79.37%
Biodegradation - 0.8750 87.50%
Crustacea aquatic toxicity + 0.6100 61.00%
Fish aquatic toxicity + 0.7575 75.75%

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
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 97.97% 96.77%
CHEMBL2581 P07339 Cathepsin D 95.99% 98.95%
CHEMBL230 P35354 Cyclooxygenase-2 95.72% 89.63%
CHEMBL3401 O75469 Pregnane X receptor 94.59% 94.73%
CHEMBL5697 Q9GZT9 Egl nine homolog 1 94.25% 93.40%
CHEMBL240 Q12809 HERG 92.54% 89.76%
CHEMBL4145 Q9UKV0 Histone deacetylase 9 92.19% 85.49%
CHEMBL1293267 Q9HC97 G-protein coupled receptor 35 91.85% 89.34%
CHEMBL1966 Q02127 Dihydroorotate dehydrogenase 91.06% 96.09%
CHEMBL2107 P61073 C-X-C chemokine receptor type 4 90.99% 93.10%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 90.95% 95.56%
CHEMBL4224 P49759 Dual specificty protein kinase CLK1 89.84% 85.30%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 89.61% 96.00%
CHEMBL3060 Q9Y345 Glycine transporter 2 89.58% 99.17%
CHEMBL2039 P27338 Monoamine oxidase B 89.49% 92.51%
CHEMBL1293249 Q13887 Kruppel-like factor 5 89.10% 86.33%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 89.04% 96.09%
CHEMBL4481 P35228 Nitric oxide synthase, inducible 87.20% 94.80%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 85.99% 91.11%
CHEMBL1806 P11388 DNA topoisomerase II alpha 85.62% 89.00%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 84.80% 92.62%
CHEMBL202 P00374 Dihydrofolate reductase 84.74% 89.92%
CHEMBL2378 P30307 Dual specificity phosphatase Cdc25C 83.33% 96.67%
CHEMBL2716 Q8WUI4 Histone deacetylase 7 82.55% 89.44%
CHEMBL1829 O15379 Histone deacetylase 3 81.17% 95.00%
CHEMBL1994 P08235 Mineralocorticoid receptor 80.15% 100.00%
CHEMBL3492 P49721 Proteasome Macropain subunit 80.11% 90.24%

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.
Corydalis incisa
Picrasma quassioides

Cross-Links

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PubChem 5317376
NPASS NPC112885
LOTUS LTS0205104
wikiData Q105136521