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methyl (15S,16R,18S)-15-methyl-16-(methylamino)-3-oxo-4,14,19-triazaoctacyclo[12.11.2.115,18.02,6.07,27.08,13.019,26.020,25]octacosa-1,6,8,10,12,20,22,24,26-nonaene-16-carboxylate

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 0487af2a-7edf-40f7-a25b-c77e9f7de90f
Taxonomy Organoheterocyclic compounds > Indoles and derivatives > Carbazoles > Pyrrolocarbazoles > Indolocarbazoles
IUPAC Name methyl (15S,16R,18S)-15-methyl-16-(methylamino)-3-oxo-4,14,19-triazaoctacyclo[12.11.2.115,18.02,6.07,27.08,13.019,26.020,25]octacosa-1,6,8,10,12,20,22,24,26-nonaene-16-carboxylate
SMILES (Canonical) CC12CC(CC1(C(=O)OC)NC)N3C4=CC=CC=C4C5=C6C(=C7C8=CC=CC=C8N2C7=C53)CNC6=O
SMILES (Isomeric) C[C@]12C[C@H](C[C@@]1(C(=O)OC)NC)N3C4=CC=CC=C4C5=C6C(=C7C8=CC=CC=C8N2C7=C53)CNC6=O
InChI InChI=1S/C29H26N4O3/c1-28-12-15(13-29(28,30-2)27(35)36-3)32-19-10-6-4-8-16(19)22-23-18(14-31-26(23)34)21-17-9-5-7-11-20(17)33(28)25(21)24(22)32/h4-11,15,30H,12-14H2,1-3H3,(H,31,34)/t15-,28+,29+/m1/s1
InChI Key FVXOMLUAKMELPE-JPLMGPNHSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C29H26N4O3
Molecular Weight 478.50 g/mol
Exact Mass 478.20049070 g/mol
Topological Polar Surface Area (TPSA) 77.30 Ų
XlogP 3.30
Atomic LogP (AlogP) 4.34
H-Bond Acceptor 6
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 methyl (15S,16R,18S)-15-methyl-16-(methylamino)-3-oxo-4,14,19-triazaoctacyclo[12.11.2.115,18.02,6.07,27.08,13.019,26.020,25]octacosa-1,6,8,10,12,20,22,24,26-nonaene-16-carboxylate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9366 93.66%
Caco-2 - 0.6981 69.81%
Blood Brain Barrier + 0.6000 60.00%
Human oral bioavailability + 0.5714 57.14%
Subcellular localzation Lysosomes 0.6002 60.02%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8926 89.26%
OATP1B3 inhibitior + 0.9341 93.41%
MATE1 inhibitior - 0.7600 76.00%
OCT2 inhibitior - 0.7359 73.59%
BSEP inhibitior + 0.8828 88.28%
P-glycoprotein inhibitior + 0.7711 77.11%
P-glycoprotein substrate + 0.8138 81.38%
CYP3A4 substrate + 0.7084 70.84%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8248 82.48%
CYP3A4 inhibition + 0.7125 71.25%
CYP2C9 inhibition + 0.5161 51.61%
CYP2C19 inhibition + 0.5429 54.29%
CYP2D6 inhibition - 0.7706 77.06%
CYP1A2 inhibition + 0.5589 55.89%
CYP2C8 inhibition + 0.6222 62.22%
CYP inhibitory promiscuity + 0.5759 57.59%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.8700 87.00%
Carcinogenicity (trinary) Non-required 0.6450 64.50%
Eye corrosion - 0.9893 98.93%
Eye irritation - 0.9867 98.67%
Skin irritation - 0.7930 79.30%
Skin corrosion - 0.9402 94.02%
Ames mutagenesis + 0.6082 60.82%
Human Ether-a-go-go-Related Gene inhibition + 0.8637 86.37%
Micronuclear + 0.7500 75.00%
Hepatotoxicity - 0.5428 54.28%
skin sensitisation - 0.8793 87.93%
Respiratory toxicity + 0.8333 83.33%
Reproductive toxicity + 0.9222 92.22%
Mitochondrial toxicity + 0.8750 87.50%
Nephrotoxicity - 0.7310 73.10%
Acute Oral Toxicity (c) III 0.5361 53.61%
Estrogen receptor binding + 0.8111 81.11%
Androgen receptor binding + 0.7000 70.00%
Thyroid receptor binding + 0.6466 64.66%
Glucocorticoid receptor binding + 0.6977 69.77%
Aromatase binding + 0.6557 65.57%
PPAR gamma + 0.6879 68.79%
Honey bee toxicity - 0.7788 77.88%
Biodegradation - 0.9000 90.00%
Crustacea aquatic toxicity + 0.5600 56.00%
Fish aquatic toxicity + 0.9772 97.72%

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
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 99.26% 94.45%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 98.83% 91.11%
CHEMBL2041 P07949 Tyrosine-protein kinase receptor RET 98.61% 91.79%
CHEMBL2708 Q16584 Mitogen-activated protein kinase kinase kinase 11 98.44% 81.14%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 98.14% 85.14%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.65% 96.09%
CHEMBL4224 P49759 Dual specificty protein kinase CLK1 96.47% 85.30%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 95.63% 95.56%
CHEMBL2581 P07339 Cathepsin D 95.42% 98.95%
CHEMBL2815 P04629 Nerve growth factor receptor Trk-A 95.38% 87.16%
CHEMBL1974 P36888 Tyrosine-protein kinase receptor FLT3 94.78% 91.83%
CHEMBL4578 Q14680 Maternal embryonic leucine zipper kinase 94.61% 81.58%
CHEMBL3384 Q16512 Protein kinase N1 94.49% 80.71%
CHEMBL5600 P27448 Serine/threonine-protein kinase c-TAK1 93.91% 88.81%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 93.66% 93.03%
CHEMBL3830 Q2M2I8 Adaptor-associated kinase 92.92% 83.10%
CHEMBL3788 O00444 Serine/threonine-protein kinase PLK4 92.91% 83.65%
CHEMBL1868 P17948 Vascular endothelial growth factor receptor 1 92.23% 96.47%
CHEMBL5284 Q96RR4 CaM-kinase kinase beta 92.19% 89.23%
CHEMBL2345 P51812 Ribosomal protein S6 kinase alpha 3 91.64% 95.64%
CHEMBL1806 P11388 DNA topoisomerase II alpha 91.21% 89.00%
CHEMBL2095172 P14867 GABA-A receptor; alpha-1/beta-2/gamma-2 90.95% 92.67%
CHEMBL4924 Q9UK32 Ribosomal protein S6 kinase alpha 6 90.90% 80.00%
CHEMBL4895 P30530 Tyrosine-protein kinase receptor UFO 90.56% 90.95%
CHEMBL2964 P36507 Dual specificity mitogen-activated protein kinase kinase 2 90.52% 80.00%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 90.21% 99.23%
CHEMBL3476 O15111 Inhibitor of nuclear factor kappa B kinase alpha subunit 89.45% 95.83%
CHEMBL255 P29275 Adenosine A2b receptor 88.81% 98.59%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 88.58% 91.07%
CHEMBL2801 Q13557 CaM kinase II delta 88.54% 84.49%
CHEMBL5608 Q16288 NT-3 growth factor receptor 88.32% 95.89%
CHEMBL2094127 P06493 Cyclin-dependent kinase 1/cyclin B 88.30% 96.00%
CHEMBL2535 P11166 Glucose transporter 86.70% 98.75%
CHEMBL4598 Q13043 Serine/threonine-protein kinase MST1 86.59% 96.64%
CHEMBL1936 P10721 Stem cell growth factor receptor 85.72% 84.17%
CHEMBL301 P24941 Cyclin-dependent kinase 2 85.51% 91.23%
CHEMBL5314 Q06418 Tyrosine-protein kinase receptor TYRO3 85.00% 96.00%
CHEMBL4355 O14976 Serine/threonine-protein kinase GAK 84.45% 89.32%
CHEMBL4482 O96013 Serine/threonine-protein kinase PAK 4 84.13% 95.42%
CHEMBL5408 Q9UHD2 Serine/threonine-protein kinase TBK1 83.31% 90.48%
CHEMBL4208 P20618 Proteasome component C5 83.14% 90.00%
CHEMBL5678 P34947 G protein-coupled receptor kinase 5 82.93% 88.00%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 82.64% 82.69%
CHEMBL3820 P35557 Hexokinase type IV 81.46% 91.96%
CHEMBL253 P34972 Cannabinoid CB2 receptor 80.60% 97.25%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 80.55% 97.14%
CHEMBL216 P11229 Muscarinic acetylcholine receptor M1 80.26% 94.23%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 80.20% 94.00%

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 163108805
LOTUS LTS0172127
wikiData Q105002947