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4-(Dimethylamino)-5-hydroxy-3-methoxy-2-methyl-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-16-one

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 95e3c8d9-a50c-47fa-bcf9-f7147408b977
Taxonomy Organoheterocyclic compounds > Indoles and derivatives > Carbazoles > Pyrrolocarbazoles > Indolocarbazoles
IUPAC Name 4-(dimethylamino)-5-hydroxy-3-methoxy-2-methyl-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-16-one
SMILES (Canonical) CC12C(C(C(C(O1)N3C4=CC=CC=C4C5=C6C(=C7C8=CC=CC=C8N2C7=C53)CNC6=O)O)N(C)C)OC
SMILES (Isomeric) CC12C(C(C(C(O1)N3C4=CC=CC=C4C5=C6C(=C7C8=CC=CC=C8N2C7=C53)CNC6=O)O)N(C)C)OC
InChI InChI=1S/C29H28N4O4/c1-29-26(36-4)24(31(2)3)25(34)28(37-29)32-17-11-7-5-9-14(17)20-21-16(13-30-27(21)35)19-15-10-6-8-12-18(15)33(29)23(19)22(20)32/h5-12,24-26,28,34H,13H2,1-4H3,(H,30,35)
InChI Key NWBZGGZTDXTDIL-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C29H28N4O4
Molecular Weight 496.60 g/mol
Exact Mass 496.21105539 g/mol
Topological Polar Surface Area (TPSA) 80.90 Ų
XlogP 2.70
Atomic LogP (AlogP) 3.67
H-Bond Acceptor 7
H-Bond Donor 2
Rotatable Bonds 2

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 4-(Dimethylamino)-5-hydroxy-3-methoxy-2-methyl-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-16-one

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption - 0.5000 50.00%
Caco-2 - 0.6855 68.55%
Blood Brain Barrier - 0.5250 52.50%
Human oral bioavailability - 0.5714 57.14%
Subcellular localzation Lysosomes 0.5145 51.45%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8568 85.68%
OATP1B3 inhibitior + 0.9383 93.83%
MATE1 inhibitior - 0.8000 80.00%
OCT2 inhibitior - 0.9109 91.09%
BSEP inhibitior + 0.9398 93.98%
P-glycoprotein inhibitior + 0.7621 76.21%
P-glycoprotein substrate + 0.8479 84.79%
CYP3A4 substrate + 0.7218 72.18%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.7494 74.94%
CYP3A4 inhibition - 0.5634 56.34%
CYP2C9 inhibition - 0.7757 77.57%
CYP2C19 inhibition - 0.7349 73.49%
CYP2D6 inhibition - 0.8842 88.42%
CYP1A2 inhibition - 0.5855 58.55%
CYP2C8 inhibition + 0.6239 62.39%
CYP inhibitory promiscuity + 0.5561 55.61%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.9200 92.00%
Carcinogenicity (trinary) Non-required 0.6210 62.10%
Eye corrosion - 0.9886 98.86%
Eye irritation - 0.9546 95.46%
Skin irritation - 0.7965 79.65%
Skin corrosion - 0.9420 94.20%
Ames mutagenesis + 0.6500 65.00%
Human Ether-a-go-go-Related Gene inhibition - 0.4439 44.39%
Micronuclear + 0.9000 90.00%
Hepatotoxicity + 0.6001 60.01%
skin sensitisation - 0.8847 88.47%
Respiratory toxicity + 0.8000 80.00%
Reproductive toxicity + 0.8444 84.44%
Mitochondrial toxicity + 0.8875 88.75%
Nephrotoxicity - 0.5621 56.21%
Acute Oral Toxicity (c) III 0.6103 61.03%
Estrogen receptor binding + 0.7349 73.49%
Androgen receptor binding + 0.6448 64.48%
Thyroid receptor binding + 0.6294 62.94%
Glucocorticoid receptor binding + 0.7640 76.40%
Aromatase binding + 0.7722 77.22%
PPAR gamma + 0.7153 71.53%
Honey bee toxicity - 0.6858 68.58%
Biodegradation - 0.8750 87.50%
Crustacea aquatic toxicity + 0.6300 63.00%
Fish aquatic toxicity - 0.5610 56.10%

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
CHEMBL2708 Q16584 Mitogen-activated protein kinase kinase kinase 11 99.20% 81.14%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 98.99% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.81% 96.09%
CHEMBL2581 P07339 Cathepsin D 98.18% 98.95%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 97.87% 85.14%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 97.17% 95.56%
CHEMBL1806 P11388 DNA topoisomerase II alpha 96.75% 89.00%
CHEMBL2345 P51812 Ribosomal protein S6 kinase alpha 3 96.72% 95.64%
CHEMBL4924 Q9UK32 Ribosomal protein S6 kinase alpha 6 96.54% 80.00%
CHEMBL3384 Q16512 Protein kinase N1 96.16% 80.71%
CHEMBL5678 P34947 G protein-coupled receptor kinase 5 96.01% 88.00%
CHEMBL5284 Q96RR4 CaM-kinase kinase beta 95.82% 89.23%
CHEMBL2553 Q15418 Ribosomal protein S6 kinase alpha 1 95.65% 85.11%
CHEMBL2801 Q13557 CaM kinase II delta 95.21% 84.49%
CHEMBL4598 Q13043 Serine/threonine-protein kinase MST1 95.06% 96.64%
CHEMBL1868 P17948 Vascular endothelial growth factor receptor 1 94.62% 96.47%
CHEMBL5600 P27448 Serine/threonine-protein kinase c-TAK1 94.53% 88.81%
CHEMBL2815 P04629 Nerve growth factor receptor Trk-A 93.26% 87.16%
CHEMBL5103 Q969S8 Histone deacetylase 10 93.13% 90.08%
CHEMBL3476 O15111 Inhibitor of nuclear factor kappa B kinase alpha subunit 92.55% 95.83%
CHEMBL4630 O14757 Serine/threonine-protein kinase Chk1 92.48% 97.03%
CHEMBL5608 Q16288 NT-3 growth factor receptor 92.24% 95.89%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 92.20% 93.03%
CHEMBL5408 Q9UHD2 Serine/threonine-protein kinase TBK1 92.09% 90.48%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 92.01% 99.23%
CHEMBL1974 P36888 Tyrosine-protein kinase receptor FLT3 91.83% 91.83%
CHEMBL4599 Q07912 Tyrosine kinase non-receptor protein 2 91.22% 94.29%
CHEMBL2041 P07949 Tyrosine-protein kinase receptor RET 90.42% 91.79%
CHEMBL5314 Q06418 Tyrosine-protein kinase receptor TYRO3 90.23% 96.00%
CHEMBL2964 P36507 Dual specificity mitogen-activated protein kinase kinase 2 90.00% 80.00%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 89.48% 94.00%
CHEMBL3820 P35557 Hexokinase type IV 88.94% 91.96%
CHEMBL3830 Q2M2I8 Adaptor-associated kinase 88.77% 83.10%
CHEMBL4237 O75582 Ribosomal protein S6 kinase alpha 5 88.72% 91.00%
CHEMBL2094127 P06493 Cyclin-dependent kinase 1/cyclin B 88.58% 96.00%
CHEMBL4895 P30530 Tyrosine-protein kinase receptor UFO 88.32% 90.95%
CHEMBL4578 Q14680 Maternal embryonic leucine zipper kinase 87.91% 81.58%
CHEMBL2535 P11166 Glucose transporter 87.04% 98.75%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 86.87% 97.14%
CHEMBL3788 O00444 Serine/threonine-protein kinase PLK4 86.75% 83.65%
CHEMBL3192 Q9BY41 Histone deacetylase 8 86.64% 93.99%
CHEMBL2378 P30307 Dual specificity phosphatase Cdc25C 85.34% 96.67%
CHEMBL3310 Q96DB2 Histone deacetylase 11 85.07% 88.56%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 84.32% 91.07%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 84.04% 94.45%
CHEMBL1293249 Q13887 Kruppel-like factor 5 83.64% 86.33%
CHEMBL255 P29275 Adenosine A2b receptor 82.18% 98.59%
CHEMBL4101 P17612 cAMP-dependent protein kinase alpha-catalytic subunit 82.08% 82.86%
CHEMBL4145 Q9UKV0 Histone deacetylase 9 81.98% 85.49%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 81.51% 96.77%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 81.27% 93.00%
CHEMBL2803 P43403 Tyrosine-protein kinase ZAP-70 80.49% 82.50%
CHEMBL3137262 O60341 LSD1/CoREST complex 80.24% 97.09%
CHEMBL5469 Q14289 Protein tyrosine kinase 2 beta 80.23% 91.03%

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 85065990
LOTUS LTS0092643
wikiData Q104180077