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11-(1-Acetyloxyethyl)-16-methyl-1,6,13,22-tetrazaheptacyclo[15.11.1.02,15.05,14.07,12.021,29.023,28]nonacosa-2(15),3,5,7,9,11,13,17(29),18,20,23,25,27-tridecaene-4,24-dicarboxylic 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 df5256c9-937d-4f57-95a8-c35bf7a7a83c
Taxonomy Organic nitrogen compounds > Organonitrogen compounds > Amines > Tertiary amines > Triarylamines
IUPAC Name 11-(1-acetyloxyethyl)-16-methyl-1,6,13,22-tetrazaheptacyclo[15.11.1.02,15.05,14.07,12.021,29.023,28]nonacosa-2(15),3,5,7,9,11,13,17(29),18,20,23,25,27-tridecaene-4,24-dicarboxylic acid
SMILES (Canonical) CC1C2=C3C(=CC=C2)NC4=C(C=CC=C4N3C5=C1C6=NC7=C(C=CC=C7N=C6C(=C5)C(=O)O)C(C)OC(=O)C)C(=O)O
SMILES (Isomeric) CC1C2=C3C(=CC=C2)NC4=C(C=CC=C4N3C5=C1C6=NC7=C(C=CC=C7N=C6C(=C5)C(=O)O)C(C)OC(=O)C)C(=O)O
InChI InChI=1S/C32H24N4O6/c1-14-17-7-4-11-22-30(17)36(23-12-6-9-19(31(38)39)27(23)34-22)24-13-20(32(40)41)28-29(25(14)24)35-26-18(15(2)42-16(3)37)8-5-10-21(26)33-28/h4-15,34H,1-3H3,(H,38,39)(H,40,41)
InChI Key LNVCWDXFHRKZCR-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C32H24N4O6
Molecular Weight 560.60 g/mol
Exact Mass 560.16958450 g/mol
Topological Polar Surface Area (TPSA) 142.00 Ų
XlogP 4.80
Atomic LogP (AlogP) 6.80
H-Bond Acceptor 8
H-Bond Donor 3
Rotatable Bonds 4

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 11-(1-Acetyloxyethyl)-16-methyl-1,6,13,22-tetrazaheptacyclo[15.11.1.02,15.05,14.07,12.021,29.023,28]nonacosa-2(15),3,5,7,9,11,13,17(29),18,20,23,25,27-tridecaene-4,24-dicarboxylic acid

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.7099 70.99%
Caco-2 - 0.8187 81.87%
Blood Brain Barrier - 0.5250 52.50%
Human oral bioavailability - 0.5143 51.43%
Subcellular localzation Mitochondria 0.7250 72.50%
OATP2B1 inhibitior - 0.7158 71.58%
OATP1B1 inhibitior + 0.9031 90.31%
OATP1B3 inhibitior + 0.9319 93.19%
MATE1 inhibitior - 0.9200 92.00%
OCT2 inhibitior - 0.8750 87.50%
BSEP inhibitior + 0.9643 96.43%
P-glycoprotein inhibitior + 0.8210 82.10%
P-glycoprotein substrate + 0.6538 65.38%
CYP3A4 substrate + 0.6480 64.80%
CYP2C9 substrate + 0.6107 61.07%
CYP2D6 substrate - 0.9138 91.38%
CYP3A4 inhibition - 0.7541 75.41%
CYP2C9 inhibition - 0.7240 72.40%
CYP2C19 inhibition - 0.7807 78.07%
CYP2D6 inhibition - 0.8932 89.32%
CYP1A2 inhibition + 0.5315 53.15%
CYP2C8 inhibition + 0.6451 64.51%
CYP inhibitory promiscuity - 0.6254 62.54%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.9026 90.26%
Carcinogenicity (trinary) Non-required 0.5309 53.09%
Eye corrosion - 0.9925 99.25%
Eye irritation - 0.9196 91.96%
Skin irritation - 0.8095 80.95%
Skin corrosion - 0.9656 96.56%
Ames mutagenesis - 0.5600 56.00%
Human Ether-a-go-go-Related Gene inhibition - 0.4381 43.81%
Micronuclear + 0.8500 85.00%
Hepatotoxicity - 0.5500 55.00%
skin sensitisation - 0.9359 93.59%
Respiratory toxicity + 0.7333 73.33%
Reproductive toxicity + 0.5111 51.11%
Mitochondrial toxicity + 0.7625 76.25%
Nephrotoxicity - 0.7298 72.98%
Acute Oral Toxicity (c) III 0.6426 64.26%
Estrogen receptor binding + 0.7371 73.71%
Androgen receptor binding + 0.7717 77.17%
Thyroid receptor binding + 0.6685 66.85%
Glucocorticoid receptor binding + 0.7600 76.00%
Aromatase binding - 0.5085 50.85%
PPAR gamma + 0.7547 75.47%
Honey bee toxicity - 0.7230 72.30%
Biodegradation - 0.8500 85.00%
Crustacea aquatic toxicity - 0.6600 66.00%
Fish aquatic toxicity + 0.7764 77.64%

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
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 99.83% 85.14%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 99.05% 96.09%
CHEMBL2581 P07339 Cathepsin D 97.89% 98.95%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 95.31% 99.23%
CHEMBL284 P27487 Dipeptidyl peptidase IV 94.21% 95.69%
CHEMBL1293249 Q13887 Kruppel-like factor 5 93.90% 86.33%
CHEMBL3359 P21462 Formyl peptide receptor 1 92.92% 93.56%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 91.10% 94.45%
CHEMBL1907598 P05106 Integrin alpha-V/beta-3 90.72% 95.71%
CHEMBL2716 Q8WUI4 Histone deacetylase 7 90.25% 89.44%
CHEMBL3714130 P46095 G-protein coupled receptor 6 90.22% 97.36%
CHEMBL1914 P06276 Butyrylcholinesterase 87.42% 95.00%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 86.27% 93.03%
CHEMBL2035 P08912 Muscarinic acetylcholine receptor M5 86.03% 94.62%
CHEMBL2335 P42785 Lysosomal Pro-X carboxypeptidase 83.41% 100.00%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 83.24% 93.00%
CHEMBL2535 P11166 Glucose transporter 83.19% 98.75%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 82.41% 90.71%
CHEMBL1821 P08173 Muscarinic acetylcholine receptor M4 82.23% 94.08%
CHEMBL1868 P17948 Vascular endothelial growth factor receptor 1 81.96% 96.47%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 80.77% 95.50%
CHEMBL5028 O14672 ADAM10 80.76% 97.50%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
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There are no matching plants.

Cross-Links

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PubChem 71234587
LOTUS LTS0210239
wikiData Q105154515