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N-[3-hydroxy-6-(19-hydroxy-12-oxo-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4,6,8,10,15,17(22),18,20-nonaen-3-yl)-2-methyloxan-4-yl]acetamide

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 d0784ea0-9f60-4dab-a8d6-59fab08d5553
Taxonomy Organoheterocyclic compounds > Indoles and derivatives > Carbazoles > Pyrrolocarbazoles > Indolocarbazoles
IUPAC Name N-[3-hydroxy-6-(19-hydroxy-12-oxo-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4,6,8,10,15,17(22),18,20-nonaen-3-yl)-2-methyloxan-4-yl]acetamide
SMILES (Canonical) CC1C(C(CC(O1)N2C3=CC=CC=C3C4=C5C(=C6C7=C(C=CC(=C7)O)NC6=C42)CNC5=O)NC(=O)C)O
SMILES (Isomeric) CC1C(C(CC(O1)N2C3=CC=CC=C3C4=C5C(=C6C7=C(C=CC(=C7)O)NC6=C42)CNC5=O)NC(=O)C)O
InChI InChI=1S/C28H26N4O5/c1-12-27(35)19(30-13(2)33)10-21(37-12)32-20-6-4-3-5-15(20)23-24-17(11-29-28(24)36)22-16-9-14(34)7-8-18(16)31-25(22)26(23)32/h3-9,12,19,21,27,31,34-35H,10-11H2,1-2H3,(H,29,36)(H,30,33)
InChI Key AHSYSYIIGPUCMY-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C28H26N4O5
Molecular Weight 498.50 g/mol
Exact Mass 498.19031994 g/mol
Topological Polar Surface Area (TPSA) 129.00 Ų
XlogP 2.50
Atomic LogP (AlogP) 3.55
H-Bond Acceptor 6
H-Bond Donor 5
Rotatable Bonds 2

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of N-[3-hydroxy-6-(19-hydroxy-12-oxo-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4,6,8,10,15,17(22),18,20-nonaen-3-yl)-2-methyloxan-4-yl]acetamide

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.6608 66.08%
Caco-2 - 0.8631 86.31%
Blood Brain Barrier - 0.6250 62.50%
Human oral bioavailability - 0.7286 72.86%
Subcellular localzation Nucleus 0.4414 44.14%
OATP2B1 inhibitior - 0.7141 71.41%
OATP1B1 inhibitior + 0.8259 82.59%
OATP1B3 inhibitior + 0.9378 93.78%
MATE1 inhibitior - 0.7809 78.09%
OCT2 inhibitior - 0.8956 89.56%
BSEP inhibitior + 0.9426 94.26%
P-glycoprotein inhibitior + 0.7290 72.90%
P-glycoprotein substrate + 0.8222 82.22%
CYP3A4 substrate + 0.6985 69.85%
CYP2C9 substrate - 0.8024 80.24%
CYP2D6 substrate - 0.8424 84.24%
CYP3A4 inhibition - 0.9332 93.32%
CYP2C9 inhibition - 0.6666 66.66%
CYP2C19 inhibition - 0.8301 83.01%
CYP2D6 inhibition - 0.8877 88.77%
CYP1A2 inhibition - 0.8843 88.43%
CYP2C8 inhibition + 0.7045 70.45%
CYP inhibitory promiscuity - 0.8072 80.72%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 0.8800 88.00%
Carcinogenicity (trinary) Non-required 0.5841 58.41%
Eye corrosion - 0.9908 99.08%
Eye irritation - 0.9803 98.03%
Skin irritation - 0.8084 80.84%
Skin corrosion - 0.9447 94.47%
Ames mutagenesis + 0.6400 64.00%
Human Ether-a-go-go-Related Gene inhibition + 0.6737 67.37%
Micronuclear + 0.8800 88.00%
Hepatotoxicity + 0.6125 61.25%
skin sensitisation - 0.8968 89.68%
Respiratory toxicity + 0.8222 82.22%
Reproductive toxicity + 0.9667 96.67%
Mitochondrial toxicity + 0.8625 86.25%
Nephrotoxicity - 0.7362 73.62%
Acute Oral Toxicity (c) III 0.6260 62.60%
Estrogen receptor binding + 0.7362 73.62%
Androgen receptor binding + 0.7121 71.21%
Thyroid receptor binding + 0.5389 53.89%
Glucocorticoid receptor binding + 0.7325 73.25%
Aromatase binding - 0.5749 57.49%
PPAR gamma + 0.7418 74.18%
Honey bee toxicity - 0.7808 78.08%
Biodegradation - 0.9000 90.00%
Crustacea aquatic toxicity - 0.5100 51.00%
Fish aquatic toxicity - 0.4543 45.43%

Targets

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Proven Targets:

CHEMBL ID UniProt ID Name Min activity Assay type Source
CHEMBL299 P17252 Protein kinase C alpha 97 nM
 IC50
 via Super-PRED

Predicted Targets (via Super-PRED):

CHEMBL ID UniProt ID Name Probability Model accuracy
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 99.66% 91.11%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 99.22% 85.14%
CHEMBL1806 P11388 DNA topoisomerase II alpha 99.19% 89.00%
CHEMBL2581 P07339 Cathepsin D 98.71% 98.95%
CHEMBL2708 Q16584 Mitogen-activated protein kinase kinase kinase 11 98.51% 81.14%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 98.18% 94.45%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.48% 96.09%
CHEMBL255 P29275 Adenosine A2b receptor 96.66% 98.59%
CHEMBL2345 P51812 Ribosomal protein S6 kinase alpha 3 96.49% 95.64%
CHEMBL3830 Q2M2I8 Adaptor-associated kinase 95.71% 83.10%
CHEMBL2815 P04629 Nerve growth factor receptor Trk-A 95.62% 87.16%
CHEMBL2553 Q15418 Ribosomal protein S6 kinase alpha 1 95.14% 85.11%
CHEMBL4924 Q9UK32 Ribosomal protein S6 kinase alpha 6 95.01% 80.00%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 94.78% 95.56%
CHEMBL4630 O14757 Serine/threonine-protein kinase Chk1 94.34% 97.03%
CHEMBL2095226 P05556 Integrin alpha-5/beta-1 93.47% 96.39%
CHEMBL2041 P07949 Tyrosine-protein kinase receptor RET 92.94% 91.79%
CHEMBL3192 Q9BY41 Histone deacetylase 8 92.81% 93.99%
CHEMBL2535 P11166 Glucose transporter 92.61% 98.75%
CHEMBL3384 Q16512 Protein kinase N1 92.11% 80.71%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 92.04% 99.23%
CHEMBL3788 O00444 Serine/threonine-protein kinase PLK4 91.95% 83.65%
CHEMBL5103 Q969S8 Histone deacetylase 10 91.46% 90.08%
CHEMBL2107 P61073 C-X-C chemokine receptor type 4 91.23% 93.10%
CHEMBL1951 P21397 Monoamine oxidase A 90.57% 91.49%
CHEMBL2094127 P06493 Cyclin-dependent kinase 1/cyclin B 90.44% 96.00%
CHEMBL2716 Q8WUI4 Histone deacetylase 7 89.85% 89.44%
CHEMBL4599 Q07912 Tyrosine kinase non-receptor protein 2 89.16% 94.29%
CHEMBL4578 Q14680 Maternal embryonic leucine zipper kinase 88.89% 81.58%
CHEMBL2964 P36507 Dual specificity mitogen-activated protein kinase kinase 2 88.48% 80.00%
CHEMBL2095172 P14867 GABA-A receptor; alpha-1/beta-2/gamma-2 88.41% 92.67%
CHEMBL2292 Q13627 Dual-specificity tyrosine-phosphorylation regulated kinase 1A 88.38% 93.24%
CHEMBL5678 P34947 G protein-coupled receptor kinase 5 87.90% 88.00%
CHEMBL220 P22303 Acetylcholinesterase 87.13% 94.45%
CHEMBL3038469 P24941 CDK2/Cyclin A 87.12% 91.38%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 85.71% 93.03%
CHEMBL279 P35968 Vascular endothelial growth factor receptor 2 84.06% 95.52%
CHEMBL4208 P20618 Proteasome component C5 83.48% 90.00%
CHEMBL1781 P11387 DNA topoisomerase I 83.46% 97.00%
CHEMBL5408 Q9UHD2 Serine/threonine-protein kinase TBK1 82.52% 90.48%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 82.51% 94.00%
CHEMBL3137262 O60341 LSD1/CoREST complex 82.51% 97.09%
CHEMBL5608 Q16288 NT-3 growth factor receptor 80.96% 95.89%
CHEMBL4225 P49760 Dual specificity protein kinase CLK2 80.83% 80.96%
CHEMBL3401 O75469 Pregnane X receptor 80.40% 94.73%
CHEMBL3060 Q9Y345 Glycine transporter 2 80.10% 99.17%
CHEMBL5284 Q96RR4 CaM-kinase kinase beta 80.02% 89.23%
CHEMBL3234 P08631 Tyrosine-protein kinase HCK 80.01% 88.89%

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 162815706
LOTUS LTS0158043
wikiData Q103816128