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2-[[2-[(3-Pyridinylcarbonyl)amino]benzoyl]amino]-3,4,5-trimethoxybenzoic acid methyl ester

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 a44caac3-0b7b-4f15-a7b2-c25232ae48d8
Taxonomy Benzenoids > Benzene and substituted derivatives > Anilides > Aromatic anilides > Benzanilides
IUPAC Name methyl 3,4,5-trimethoxy-2-[[2-(pyridine-3-carbonylamino)benzoyl]amino]benzoate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C24H23N3O7/c1-31-18-12-16(24(30)34-4)19(21(33-3)20(18)32-2)27-23(29)15-9-5-6-10-17(15)26-22(28)14-8-7-11-25-13-14/h5-13H,1-4H3,(H,26,28)(H,27,29)
InChI Key DXZREYMSIRCHNS-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C24H23N3O7
Molecular Weight 465.50 g/mol
Exact Mass 465.15360008 g/mol
Topological Polar Surface Area (TPSA) 125.00 Ų
XlogP 3.40
Atomic LogP (AlogP) 3.40
H-Bond Acceptor 8
H-Bond Donor 2
Rotatable Bonds 8

Synonyms

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2-[[2-[(3-Pyridinylcarbonyl)amino]benzoyl]amino]-3,4,5-trimethoxybenzoic acid methyl ester
Methyl 3,4,5-trimethoxy-2-(2-(nicotinamido)benzamido)benzoate
methyl 3,4,5-trimethoxy-2-[[2-(pyridine-3-carbonylamino)benzoyl]amino]benzoate
Preterramide C
3,4,5-trimethoxy-2-[[2-[(3-pyridinylcarbonyl)amino]benzoyl]amino]-benzoic acid, methyl ester
Preterremide C
HY-N10261
AKOS040755238
CS-0371834

2D Structure

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2D Structure of 2-[[2-[(3-Pyridinylcarbonyl)amino]benzoyl]amino]-3,4,5-trimethoxybenzoic acid methyl ester

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.5890 58.90%
Caco-2 - 0.6173 61.73%
Blood Brain Barrier - 0.6250 62.50%
Human oral bioavailability + 0.5143 51.43%
Subcellular localzation Mitochondria 0.5127 51.27%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.9214 92.14%
OATP1B3 inhibitior + 0.9340 93.40%
MATE1 inhibitior - 0.8800 88.00%
OCT2 inhibitior - 1.0000 100.00%
BSEP inhibitior + 0.9617 96.17%
P-glycoprotein inhibitior + 0.8767 87.67%
P-glycoprotein substrate - 0.5145 51.45%
CYP3A4 substrate + 0.5230 52.30%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8866 88.66%
CYP3A4 inhibition - 0.6428 64.28%
CYP2C9 inhibition - 0.6683 66.83%
CYP2C19 inhibition - 0.7377 73.77%
CYP2D6 inhibition - 0.9638 96.38%
CYP1A2 inhibition - 0.5744 57.44%
CYP2C8 inhibition + 0.9279 92.79%
CYP inhibitory promiscuity + 0.6447 64.47%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.8700 87.00%
Carcinogenicity (trinary) Non-required 0.5587 55.87%
Eye corrosion - 0.9934 99.34%
Eye irritation - 0.9229 92.29%
Skin irritation - 0.8919 89.19%
Skin corrosion - 0.9673 96.73%
Ames mutagenesis - 0.5600 56.00%
Human Ether-a-go-go-Related Gene inhibition + 0.8655 86.55%
Micronuclear + 0.8600 86.00%
Hepatotoxicity + 0.5962 59.62%
skin sensitisation - 0.9515 95.15%
Respiratory toxicity + 0.6222 62.22%
Reproductive toxicity + 0.7889 78.89%
Mitochondrial toxicity + 0.6125 61.25%
Nephrotoxicity - 0.6809 68.09%
Acute Oral Toxicity (c) III 0.5838 58.38%
Estrogen receptor binding + 0.7592 75.92%
Androgen receptor binding + 0.6581 65.81%
Thyroid receptor binding + 0.7022 70.22%
Glucocorticoid receptor binding + 0.7523 75.23%
Aromatase binding - 0.7142 71.42%
PPAR gamma + 0.7554 75.54%
Honey bee toxicity - 0.8986 89.86%
Biodegradation - 0.9250 92.50%
Crustacea aquatic toxicity - 0.5500 55.00%
Fish aquatic toxicity + 0.6778 67.78%

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
CHEMBL1293277 O15118 Niemann-Pick C1 protein 98.16% 81.11%
CHEMBL2535 P11166 Glucose transporter 98.14% 98.75%
CHEMBL1293294 P51151 Ras-related protein Rab-9A 97.01% 87.67%
CHEMBL1293267 Q9HC97 G-protein coupled receptor 35 95.60% 89.34%
CHEMBL3714130 P46095 G-protein coupled receptor 6 95.17% 97.36%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 95.12% 96.09%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 93.81% 85.14%
CHEMBL1293249 Q13887 Kruppel-like factor 5 93.70% 86.33%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 93.00% 91.07%
CHEMBL4208 P20618 Proteasome component C5 90.01% 90.00%
CHEMBL3060 Q9Y345 Glycine transporter 2 89.95% 99.17%
CHEMBL2096618 P11274 Bcr/Abl fusion protein 89.43% 85.83%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 89.17% 94.00%
CHEMBL1868 P17948 Vascular endothelial growth factor receptor 1 89.11% 96.47%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 89.10% 95.50%
CHEMBL1255126 O15151 Protein Mdm4 88.56% 90.20%
CHEMBL4179 P45984 c-Jun N-terminal kinase 2 85.92% 90.75%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 85.76% 99.23%
CHEMBL2094127 P06493 Cyclin-dependent kinase 1/cyclin B 84.78% 96.00%
CHEMBL2095172 P14867 GABA-A receptor; alpha-1/beta-2/gamma-2 83.53% 92.67%
CHEMBL3864 Q06124 Protein-tyrosine phosphatase 2C 80.73% 94.42%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 80.62% 91.11%

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 12961683
LOTUS LTS0165632
wikiData Q104991275