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N-[(2S,3R,4S)-3-hydroxy-2-methyl-16-oxo-29-oxa-1,7,17-triazaoctacyclo[12.12.2.12,6.07,28.08,13.015,19.020,27.021,26]nonacosa-8,10,12,14,19,21,23,25,27-nonaen-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 68196284-10ad-4108-be5d-b5104860fff1
Taxonomy Organoheterocyclic compounds > Indoles and derivatives > Carbazoles > Pyrrolocarbazoles > Indolocarbazoles
IUPAC Name N-[(2S,3R,4S)-3-hydroxy-2-methyl-16-oxo-29-oxa-1,7,17-triazaoctacyclo[12.12.2.12,6.07,28.08,13.015,19.020,27.021,26]nonacosa-8,10,12,14,19,21,23,25,27-nonaen-4-yl]acetamide
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C28H24N4O4/c1-13(33)30-17-11-20-31-18-9-5-3-7-14(18)22-23-16(12-29-27(23)35)21-15-8-4-6-10-19(15)32(25(21)24(22)31)28(2,36-20)26(17)34/h3-10,17,20,26,34H,11-12H2,1-2H3,(H,29,35)(H,30,33)/t17-,20?,26+,28-/m0/s1
InChI Key PTQKRNULLCXNRU-XJXZZGRUSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C28H24N4O4
Molecular Weight 480.50 g/mol
Exact Mass 480.17975526 g/mol
Topological Polar Surface Area (TPSA) 97.50 Ų
XlogP 2.40
Atomic LogP (AlogP) 3.62
H-Bond Acceptor 6
H-Bond Donor 3
Rotatable Bonds 1

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of N-[(2S,3R,4S)-3-hydroxy-2-methyl-16-oxo-29-oxa-1,7,17-triazaoctacyclo[12.12.2.12,6.07,28.08,13.015,19.020,27.021,26]nonacosa-8,10,12,14,19,21,23,25,27-nonaen-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 - 0.6163 61.63%
Caco-2 - 0.8573 85.73%
Blood Brain Barrier - 0.7250 72.50%
Human oral bioavailability - 0.5286 52.86%
Subcellular localzation Nucleus 0.3658 36.58%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8739 87.39%
OATP1B3 inhibitior + 0.9411 94.11%
MATE1 inhibitior - 0.7200 72.00%
OCT2 inhibitior - 0.9316 93.16%
BSEP inhibitior + 0.9643 96.43%
P-glycoprotein inhibitior + 0.6198 61.98%
P-glycoprotein substrate + 0.8745 87.45%
CYP3A4 substrate + 0.6993 69.93%
CYP2C9 substrate - 0.8005 80.05%
CYP2D6 substrate - 0.8560 85.60%
CYP3A4 inhibition - 0.8528 85.28%
CYP2C9 inhibition - 0.6906 69.06%
CYP2C19 inhibition - 0.7835 78.35%
CYP2D6 inhibition - 0.9076 90.76%
CYP1A2 inhibition - 0.8352 83.52%
CYP2C8 inhibition + 0.6002 60.02%
CYP inhibitory promiscuity - 0.7907 79.07%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.8800 88.00%
Carcinogenicity (trinary) Non-required 0.6035 60.35%
Eye corrosion - 0.9903 99.03%
Eye irritation - 0.9801 98.01%
Skin irritation - 0.7952 79.52%
Skin corrosion - 0.9396 93.96%
Ames mutagenesis + 0.6082 60.82%
Human Ether-a-go-go-Related Gene inhibition - 0.4050 40.50%
Micronuclear + 0.8800 88.00%
Hepatotoxicity + 0.7039 70.39%
skin sensitisation - 0.8757 87.57%
Respiratory toxicity + 0.9111 91.11%
Reproductive toxicity + 1.0000 100.00%
Mitochondrial toxicity + 0.8750 87.50%
Nephrotoxicity + 0.6183 61.83%
Acute Oral Toxicity (c) III 0.5652 56.52%
Estrogen receptor binding + 0.6735 67.35%
Androgen receptor binding + 0.6166 61.66%
Thyroid receptor binding + 0.5155 51.55%
Glucocorticoid receptor binding + 0.7965 79.65%
Aromatase binding + 0.5505 55.05%
PPAR gamma + 0.7796 77.96%
Honey bee toxicity - 0.7760 77.60%
Biodegradation - 0.8250 82.50%
Crustacea aquatic toxicity - 0.5300 53.00%
Fish aquatic toxicity - 0.5851 58.51%

Targets

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Proven Targets:

CHEMBL ID UniProt ID Name Min activity Assay type Source
CHEMBL5285 Q99683 Mitogen-activated protein kinase kinase kinase 5 770 nM
 IC50
 via Super-PRED
CHEMBL299 P17252 Protein kinase C alpha 92 nM
 IC50
 via Super-PRED
CHEMBL2973 O75116 Rho-associated protein kinase 2 260 nM
 IC50
 via Super-PRED

Predicted Targets (via Super-PRED):

CHEMBL ID UniProt ID Name Probability Model accuracy
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 99.56% 85.14%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 99.41% 91.11%
CHEMBL3830 Q2M2I8 Adaptor-associated kinase 98.89% 83.10%
CHEMBL2708 Q16584 Mitogen-activated protein kinase kinase kinase 11 98.86% 81.14%
CHEMBL3384 Q16512 Protein kinase N1 98.69% 80.71%
CHEMBL2815 P04629 Nerve growth factor receptor Trk-A 98.26% 87.16%
CHEMBL5600 P27448 Serine/threonine-protein kinase c-TAK1 98.23% 88.81%
CHEMBL4924 Q9UK32 Ribosomal protein S6 kinase alpha 6 97.90% 80.00%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 97.79% 94.45%
CHEMBL1806 P11388 DNA topoisomerase II alpha 97.76% 89.00%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.54% 96.09%
CHEMBL2553 Q15418 Ribosomal protein S6 kinase alpha 1 97.24% 85.11%
CHEMBL4224 P49759 Dual specificty protein kinase CLK1 97.22% 85.30%
CHEMBL5284 Q96RR4 CaM-kinase kinase beta 96.92% 89.23%
CHEMBL5408 Q9UHD2 Serine/threonine-protein kinase TBK1 96.85% 90.48%
CHEMBL2041 P07949 Tyrosine-protein kinase receptor RET 96.62% 91.79%
CHEMBL4598 Q13043 Serine/threonine-protein kinase MST1 96.37% 96.64%
CHEMBL2801 Q13557 CaM kinase II delta 95.88% 84.49%
CHEMBL2964 P36507 Dual specificity mitogen-activated protein kinase kinase 2 94.92% 80.00%
CHEMBL2581 P07339 Cathepsin D 94.62% 98.95%
CHEMBL3788 O00444 Serine/threonine-protein kinase PLK4 94.47% 83.65%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 93.87% 95.56%
CHEMBL4482 O96013 Serine/threonine-protein kinase PAK 4 93.75% 95.42%
CHEMBL2345 P51812 Ribosomal protein S6 kinase alpha 3 93.57% 95.64%
CHEMBL1974 P36888 Tyrosine-protein kinase receptor FLT3 93.48% 91.83%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 93.19% 93.03%
CHEMBL255 P29275 Adenosine A2b receptor 93.17% 98.59%
CHEMBL1868 P17948 Vascular endothelial growth factor receptor 1 92.92% 96.47%
CHEMBL4599 Q07912 Tyrosine kinase non-receptor protein 2 92.51% 94.29%
CHEMBL4630 O14757 Serine/threonine-protein kinase Chk1 91.74% 97.03%
CHEMBL4237 O75582 Ribosomal protein S6 kinase alpha 5 91.27% 91.00%
CHEMBL4578 Q14680 Maternal embryonic leucine zipper kinase 91.17% 81.58%
CHEMBL2185 Q96GD4 Serine/threonine-protein kinase Aurora-B 91.10% 96.80%
CHEMBL3476 O15111 Inhibitor of nuclear factor kappa B kinase alpha subunit 90.51% 95.83%
CHEMBL3038469 P24941 CDK2/Cyclin A 90.40% 91.38%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 90.35% 99.23%
CHEMBL2094127 P06493 Cyclin-dependent kinase 1/cyclin B 88.08% 96.00%
CHEMBL5678 P34947 G protein-coupled receptor kinase 5 87.51% 88.00%
CHEMBL4895 P30530 Tyrosine-protein kinase receptor UFO 87.51% 90.95%
CHEMBL5608 Q16288 NT-3 growth factor receptor 87.36% 95.89%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 87.24% 91.07%
CHEMBL5314 Q06418 Tyrosine-protein kinase receptor TYRO3 86.94% 96.00%
CHEMBL1936 P10721 Stem cell growth factor receptor 86.71% 84.17%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 86.51% 91.24%
CHEMBL279 P35968 Vascular endothelial growth factor receptor 2 86.14% 95.52%
CHEMBL3529 Q14164 Inhibitor of nuclear factor kappa B kinase epsilon subunit 84.80% 98.19%
CHEMBL4208 P20618 Proteasome component C5 84.42% 90.00%
CHEMBL3192 Q9BY41 Histone deacetylase 8 84.20% 93.99%
CHEMBL5469 Q14289 Protein tyrosine kinase 2 beta 83.67% 91.03%
CHEMBL2095226 P05556 Integrin alpha-5/beta-1 83.14% 96.39%
CHEMBL3137262 O60341 LSD1/CoREST complex 82.31% 97.09%
CHEMBL2803 P43403 Tyrosine-protein kinase ZAP-70 81.16% 82.50%
CHEMBL1907605 P24864 Cyclin-dependent kinase 2/cyclin E1 81.08% 92.88%
CHEMBL5103 Q969S8 Histone deacetylase 10 80.82% 90.08%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 80.70% 97.14%
CHEMBL2094128 P24941 Cyclin-dependent kinase 2/cyclin A 80.68% 97.25%
CHEMBL2850 P49840 Glycogen synthase kinase-3 alpha 80.33% 88.84%
CHEMBL2599 P43405 Tyrosine-protein kinase SYK 80.09% 97.77%

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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Cross-Links

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PubChem 162876102
LOTUS LTS0107642
wikiData Q105214833