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3-methoxy-8-methyl-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b][2,7]naphthyridin-2-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 03d85807-9476-410b-9eff-6e8b5ee0ce92
Taxonomy Organoheterocyclic compounds > Diazanaphthalenes > Naphthyridines
IUPAC Name 3-methoxy-8-methyl-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b][2,7]naphthyridin-2-ol
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C18H20N2O2/c1-11-15-10-19-5-3-12(15)7-16-14-9-17(21)18(22-2)8-13(14)4-6-20(11)16/h3,5,8-11,16,21H,4,6-7H2,1-2H3
InChI Key DCQWHURYEIIUNO-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C18H20N2O2
Molecular Weight 296.40 g/mol
Exact Mass 296.152477885 g/mol
Topological Polar Surface Area (TPSA) 45.60 Ų
XlogP 2.30
Atomic LogP (AlogP) 3.01
H-Bond Acceptor 4
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 3-methoxy-8-methyl-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b][2,7]naphthyridin-2-ol

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9795 97.95%
Caco-2 + 0.7500 75.00%
Blood Brain Barrier + 0.9629 96.29%
Human oral bioavailability - 0.5571 55.71%
Subcellular localzation Mitochondria 0.7717 77.17%
OATP2B1 inhibitior - 0.8542 85.42%
OATP1B1 inhibitior + 0.9409 94.09%
OATP1B3 inhibitior + 0.9475 94.75%
MATE1 inhibitior - 0.8600 86.00%
OCT2 inhibitior + 0.7250 72.50%
BSEP inhibitior + 0.7362 73.62%
P-glycoprotein inhibitior - 0.7639 76.39%
P-glycoprotein substrate + 0.5380 53.80%
CYP3A4 substrate + 0.5699 56.99%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate + 0.5883 58.83%
CYP3A4 inhibition - 0.5607 56.07%
CYP2C9 inhibition - 0.8891 88.91%
CYP2C19 inhibition - 0.8042 80.42%
CYP2D6 inhibition + 0.6325 63.25%
CYP1A2 inhibition - 0.5113 51.13%
CYP2C8 inhibition + 0.6226 62.26%
CYP inhibitory promiscuity + 0.5000 50.00%
UGT catelyzed + 0.9000 90.00%
Carcinogenicity (binary) - 0.9800 98.00%
Carcinogenicity (trinary) Non-required 0.6888 68.88%
Eye corrosion - 0.9895 98.95%
Eye irritation - 0.9955 99.55%
Skin irritation - 0.7027 70.27%
Skin corrosion - 0.9306 93.06%
Ames mutagenesis - 0.7900 79.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7598 75.98%
Micronuclear + 0.5200 52.00%
Hepatotoxicity - 0.6375 63.75%
skin sensitisation - 0.8783 87.83%
Respiratory toxicity + 0.8222 82.22%
Reproductive toxicity + 0.8000 80.00%
Mitochondrial toxicity + 0.9375 93.75%
Nephrotoxicity - 0.8753 87.53%
Acute Oral Toxicity (c) III 0.4736 47.36%
Estrogen receptor binding - 0.7186 71.86%
Androgen receptor binding - 0.6121 61.21%
Thyroid receptor binding + 0.6558 65.58%
Glucocorticoid receptor binding + 0.6873 68.73%
Aromatase binding - 0.5567 55.67%
PPAR gamma - 0.5000 50.00%
Honey bee toxicity - 0.8921 89.21%
Biodegradation - 0.8750 87.50%
Crustacea aquatic toxicity + 0.6951 69.51%
Fish aquatic toxicity - 0.3893 38.93%

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
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 99.14% 96.09%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 98.53% 85.14%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 96.15% 91.11%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 94.56% 94.45%
CHEMBL1293249 Q13887 Kruppel-like factor 5 93.85% 86.33%
CHEMBL5896 O75164 Lysine-specific demethylase 4A 92.35% 99.09%
CHEMBL217 P14416 Dopamine D2 receptor 91.61% 95.62%
CHEMBL2581 P07339 Cathepsin D 91.26% 98.95%
CHEMBL241 Q14432 Phosphodiesterase 3A 91.07% 92.94%
CHEMBL2056 P21728 Dopamine D1 receptor 89.86% 91.00%
CHEMBL225 P28335 Serotonin 2c (5-HT2c) receptor 88.02% 89.62%
CHEMBL5608 Q16288 NT-3 growth factor receptor 87.69% 95.89%
CHEMBL5409 Q8TDU6 G-protein coupled bile acid receptor 1 86.51% 93.65%
CHEMBL5697 Q9GZT9 Egl nine homolog 1 86.35% 93.40%
CHEMBL5469 Q14289 Protein tyrosine kinase 2 beta 86.19% 91.03%
CHEMBL3438 Q05513 Protein kinase C zeta 85.90% 88.48%
CHEMBL2535 P11166 Glucose transporter 84.92% 98.75%
CHEMBL3713062 P10646 Tissue factor pathway inhibitor 84.33% 97.33%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 84.26% 94.00%
CHEMBL2335 P42785 Lysosomal Pro-X carboxypeptidase 84.18% 100.00%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 84.00% 90.71%
CHEMBL4208 P20618 Proteasome component C5 82.95% 90.00%
CHEMBL1902 P62942 FK506-binding protein 1A 82.60% 97.05%
CHEMBL2146302 O94925 Glutaminase kidney isoform, mitochondrial 82.26% 100.00%
CHEMBL5747 Q92793 CREB-binding protein 82.10% 95.12%
CHEMBL2069156 Q14145 Kelch-like ECH-associated protein 1 81.35% 82.38%
CHEMBL1744525 P43490 Nicotinamide phosphoribosyltransferase 81.33% 96.25%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 80.35% 95.89%
CHEMBL3060 Q9Y345 Glycine transporter 2 80.35% 99.17%

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 14081990
LOTUS LTS0271097
wikiData Q104975788