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9,9,16,16-Tetramethyl-14-methylsulfonyl-8-oxa-14,23,25-triazaheptacyclo[17.5.2.01,17.03,15.04,13.07,12.019,23]hexacosa-3(15),4(13),5,7(12),10-pentaene-24,26-dione

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 7d18e46e-7794-4ce1-8ad1-1169229fb101
Taxonomy Organoheterocyclic compounds > Quinolines and derivatives > Pyrroloquinolines
IUPAC Name 9,9,16,16-tetramethyl-14-methylsulfonyl-8-oxa-14,23,25-triazaheptacyclo[17.5.2.01,17.03,15.04,13.07,12.019,23]hexacosa-3(15),4(13),5,7(12),10-pentaene-24,26-dione
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C27H31N3O5S/c1-24(2)11-9-16-18(35-24)8-7-15-17-13-27-19(25(3,4)21(17)30(20(15)16)36(5,33)34)14-26(22(31)28-27)10-6-12-29(26)23(27)32/h7-9,11,19H,6,10,12-14H2,1-5H3,(H,28,31)
InChI Key MVKPPRLSKGOBJB-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C27H31N3O5S
Molecular Weight 509.60 g/mol
Exact Mass 509.19844227 g/mol
Topological Polar Surface Area (TPSA) 106.00 Ų
XlogP 3.00
Atomic LogP (AlogP) 2.72
H-Bond Acceptor 6
H-Bond Donor 1
Rotatable Bonds 1

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 9,9,16,16-Tetramethyl-14-methylsulfonyl-8-oxa-14,23,25-triazaheptacyclo[17.5.2.01,17.03,15.04,13.07,12.019,23]hexacosa-3(15),4(13),5,7(12),10-pentaene-24,26-dione

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9873 98.73%
Caco-2 - 0.7696 76.96%
Blood Brain Barrier + 0.5500 55.00%
Human oral bioavailability - 0.5571 55.71%
Subcellular localzation Mitochondria 0.4359 43.59%
OATP2B1 inhibitior - 0.7155 71.55%
OATP1B1 inhibitior + 0.8821 88.21%
OATP1B3 inhibitior + 0.9349 93.49%
MATE1 inhibitior - 0.8600 86.00%
OCT2 inhibitior - 0.7750 77.50%
BSEP inhibitior + 0.8931 89.31%
P-glycoprotein inhibitior + 0.7233 72.33%
P-glycoprotein substrate + 0.6862 68.62%
CYP3A4 substrate + 0.6772 67.72%
CYP2C9 substrate - 0.8050 80.50%
CYP2D6 substrate - 0.8424 84.24%
CYP3A4 inhibition + 0.9392 93.92%
CYP2C9 inhibition - 0.6710 67.10%
CYP2C19 inhibition - 0.6096 60.96%
CYP2D6 inhibition - 0.8122 81.22%
CYP1A2 inhibition - 0.8231 82.31%
CYP2C8 inhibition + 0.5000 50.00%
CYP inhibitory promiscuity - 0.5934 59.34%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.7300 73.00%
Carcinogenicity (trinary) Non-required 0.6143 61.43%
Eye corrosion - 0.9820 98.20%
Eye irritation - 0.9528 95.28%
Skin irritation - 0.7703 77.03%
Skin corrosion - 0.9247 92.47%
Ames mutagenesis - 0.5270 52.70%
Human Ether-a-go-go-Related Gene inhibition + 0.7582 75.82%
Micronuclear + 0.8100 81.00%
Hepatotoxicity - 0.6250 62.50%
skin sensitisation - 0.8536 85.36%
Respiratory toxicity + 0.7667 76.67%
Reproductive toxicity + 0.8333 83.33%
Mitochondrial toxicity + 0.9125 91.25%
Nephrotoxicity - 0.8591 85.91%
Acute Oral Toxicity (c) III 0.5886 58.86%
Estrogen receptor binding + 0.6507 65.07%
Androgen receptor binding + 0.7031 70.31%
Thyroid receptor binding + 0.6111 61.11%
Glucocorticoid receptor binding + 0.6663 66.63%
Aromatase binding + 0.6969 69.69%
PPAR gamma + 0.5647 56.47%
Honey bee toxicity - 0.7212 72.12%
Biodegradation - 0.8500 85.00%
Crustacea aquatic toxicity - 0.5300 53.00%
Fish aquatic toxicity + 0.9930 99.30%

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 98.81% 94.45%
CHEMBL2581 P07339 Cathepsin D 98.70% 98.95%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 96.65% 95.56%
CHEMBL5697 Q9GZT9 Egl nine homolog 1 96.52% 93.40%
CHEMBL1806 P11388 DNA topoisomerase II alpha 94.19% 89.00%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 93.35% 96.09%
CHEMBL3351 Q13085 Acetyl-CoA carboxylase 1 92.25% 93.04%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 92.12% 99.23%
CHEMBL3192 Q9BY41 Histone deacetylase 8 91.94% 93.99%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 91.23% 91.11%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 90.66% 96.77%
CHEMBL3524 P56524 Histone deacetylase 4 88.98% 92.97%
CHEMBL3310 Q96DB2 Histone deacetylase 11 87.47% 88.56%
CHEMBL2916 O14746 Telomerase reverse transcriptase 87.31% 90.00%
CHEMBL1937 Q92769 Histone deacetylase 2 87.22% 94.75%
CHEMBL4835 P00338 L-lactate dehydrogenase A chain 87.07% 95.34%
CHEMBL3476 O15111 Inhibitor of nuclear factor kappa B kinase alpha subunit 86.54% 95.83%
CHEMBL4940 P07195 L-lactate dehydrogenase B chain 85.92% 95.53%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 85.35% 97.14%
CHEMBL1914 P06276 Butyrylcholinesterase 83.38% 95.00%
CHEMBL2378 P30307 Dual specificity phosphatase Cdc25C 82.82% 96.67%
CHEMBL1994 P08235 Mineralocorticoid receptor 82.44% 100.00%
CHEMBL4829 O00763 Acetyl-CoA carboxylase 2 82.19% 98.00%
CHEMBL4145 Q9UKV0 Histone deacetylase 9 81.93% 85.49%
CHEMBL3384 Q16512 Protein kinase N1 81.52% 80.71%
CHEMBL2716 Q8WUI4 Histone deacetylase 7 81.30% 89.44%
CHEMBL253 P34972 Cannabinoid CB2 receptor 80.84% 97.25%
CHEMBL3137262 O60341 LSD1/CoREST complex 80.77% 97.09%
CHEMBL5103 Q969S8 Histone deacetylase 10 80.73% 90.08%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
To see more specific details click the taxa you are interested in.
There are no matching plants.

Cross-Links

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PubChem 139587215
LOTUS LTS0146503
wikiData Q77560501