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5-amino-4-(2-hydroxy-3,4-dimethoxyphenyl)-6-[6-methoxy-5,8-dioxo-7-[[(2R)-3-oxobutan-2-yl]amino]quinolin-2-yl]-3-methylpyridine-2-carboxylic acid

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 14c4ace5-cb65-4d9f-93fe-1ab641466cd9
Taxonomy Organoheterocyclic compounds > Pyridines and derivatives > Bipyridines and oligopyridines
IUPAC Name 5-amino-4-(2-hydroxy-3,4-dimethoxyphenyl)-6-[6-methoxy-5,8-dioxo-7-[[(2R)-3-oxobutan-2-yl]amino]quinolin-2-yl]-3-methylpyridine-2-carboxylic acid
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C29H28N4O9/c1-11-18(14-8-10-17(40-4)27(41-5)24(14)35)19(30)22(33-20(11)29(38)39)16-9-7-15-21(32-16)26(37)23(28(42-6)25(15)36)31-12(2)13(3)34/h7-10,12,31,35H,30H2,1-6H3,(H,38,39)/t12-/m1/s1
InChI Key HYCLTZFHBHQLSE-GFCCVEGCSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C29H28N4O9
Molecular Weight 576.60 g/mol
Exact Mass 576.18562848 g/mol
Topological Polar Surface Area (TPSA) 200.00 Ų
XlogP 2.60
Atomic LogP (AlogP) 2.93
H-Bond Acceptor 12
H-Bond Donor 4
Rotatable Bonds 9

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 5-amino-4-(2-hydroxy-3,4-dimethoxyphenyl)-6-[6-methoxy-5,8-dioxo-7-[[(2R)-3-oxobutan-2-yl]amino]quinolin-2-yl]-3-methylpyridine-2-carboxylic acid

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9483 94.83%
Caco-2 - 0.8344 83.44%
Blood Brain Barrier - 0.7500 75.00%
Human oral bioavailability + 0.6143 61.43%
Subcellular localzation Mitochondria 0.5327 53.27%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.9089 90.89%
OATP1B3 inhibitior + 0.9271 92.71%
MATE1 inhibitior - 0.9200 92.00%
OCT2 inhibitior - 0.9750 97.50%
BSEP inhibitior + 0.8033 80.33%
P-glycoprotein inhibitior + 0.7462 74.62%
P-glycoprotein substrate + 0.6187 61.87%
CYP3A4 substrate + 0.6359 63.59%
CYP2C9 substrate - 0.8024 80.24%
CYP2D6 substrate - 0.8660 86.60%
CYP3A4 inhibition - 0.7981 79.81%
CYP2C9 inhibition - 0.5952 59.52%
CYP2C19 inhibition - 0.5365 53.65%
CYP2D6 inhibition - 0.8442 84.42%
CYP1A2 inhibition - 0.6936 69.36%
CYP2C8 inhibition + 0.7073 70.73%
CYP inhibitory promiscuity + 0.5640 56.40%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9200 92.00%
Carcinogenicity (trinary) Danger 0.4639 46.39%
Eye corrosion - 0.9903 99.03%
Eye irritation - 0.9328 93.28%
Skin irritation - 0.8321 83.21%
Skin corrosion - 0.9355 93.55%
Ames mutagenesis + 0.5546 55.46%
Human Ether-a-go-go-Related Gene inhibition - 0.4265 42.65%
Micronuclear + 0.9000 90.00%
Hepatotoxicity + 0.6177 61.77%
skin sensitisation - 0.9086 90.86%
Respiratory toxicity + 0.6000 60.00%
Reproductive toxicity + 0.7000 70.00%
Mitochondrial toxicity + 0.5625 56.25%
Nephrotoxicity + 0.5733 57.33%
Acute Oral Toxicity (c) III 0.5844 58.44%
Estrogen receptor binding + 0.7600 76.00%
Androgen receptor binding + 0.7235 72.35%
Thyroid receptor binding + 0.6207 62.07%
Glucocorticoid receptor binding + 0.7277 72.77%
Aromatase binding + 0.6489 64.89%
PPAR gamma + 0.6473 64.73%
Honey bee toxicity - 0.7392 73.92%
Biodegradation - 0.8500 85.00%
Crustacea aquatic toxicity - 0.6100 61.00%
Fish aquatic toxicity + 0.8547 85.47%

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
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 95.56% 95.56%
CHEMBL2581 P07339 Cathepsin D 94.91% 98.95%
CHEMBL2378 P30307 Dual specificity phosphatase Cdc25C 94.65% 96.67%
CHEMBL3359 P21462 Formyl peptide receptor 1 92.86% 93.56%
CHEMBL3864 Q06124 Protein-tyrosine phosphatase 2C 92.70% 94.42%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 92.14% 99.15%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 91.77% 99.23%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 91.40% 94.00%
CHEMBL1951 P21397 Monoamine oxidase A 91.34% 91.49%
CHEMBL1287628 Q9Y5S8 NADPH oxidase 1 90.40% 95.48%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 89.32% 91.11%
CHEMBL1255126 O15151 Protein Mdm4 89.02% 90.20%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 87.96% 96.00%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 86.86% 96.09%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 85.54% 96.21%
CHEMBL2535 P11166 Glucose transporter 85.32% 98.75%
CHEMBL3060 Q9Y345 Glycine transporter 2 84.45% 99.17%
CHEMBL1293249 Q13887 Kruppel-like factor 5 84.13% 86.33%
CHEMBL4040 P28482 MAP kinase ERK2 83.64% 83.82%
CHEMBL1293277 O15118 Niemann-Pick C1 protein 82.68% 81.11%
CHEMBL235 P37231 Peroxisome proliferator-activated receptor gamma 82.57% 95.39%
CHEMBL4657 Q6V1X1 Dipeptidyl peptidase VIII 81.35% 97.21%
CHEMBL1806 P11388 DNA topoisomerase II alpha 81.34% 89.00%

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 162960802
LOTUS LTS0253767
wikiData Q105035243