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17-Thia-1,11,14-triazahexacyclo[10.9.2.02,7.08,23.013,18.019,22]tricosa-2,4,6,8(23),9,11,13(18),19(22),20-nonaen-15-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 8d43b7dc-23dc-46fa-b34a-3b7edeabd49f
Taxonomy Organoheterocyclic compounds > Quinolines and derivatives > Benzoquinolines > Pyridoacridines > Pyrido[2,3,4-kl]acridines
IUPAC Name 17-thia-1,11,14-triazahexacyclo[10.9.2.02,7.08,23.013,18.019,22]tricosa-2,4,6,8(23),9,11,13(18),19(22),20-nonaen-15-one
SMILES (Canonical) C1C(=O)NC2=C(S1)C3=C4C5=C(C=CN=C52)C6=CC=CC=C6N4C=C3
SMILES (Isomeric) C1C(=O)NC2=C(S1)C3=C4C5=C(C=CN=C52)C6=CC=CC=C6N4C=C3
InChI InChI=1S/C19H11N3OS/c23-14-9-24-19-12-6-8-22-13-4-2-1-3-10(13)11-5-7-20-16(17(19)21-14)15(11)18(12)22/h1-8H,9H2,(H,21,23)
InChI Key DYQMBJXFSASIHJ-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C19H11N3OS
Molecular Weight 329.40 g/mol
Exact Mass 329.06228316 g/mol
Topological Polar Surface Area (TPSA) 71.70 Ų
XlogP 4.20
Atomic LogP (AlogP) 4.20
H-Bond Acceptor 4
H-Bond Donor 1
Rotatable Bonds 0

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 17-Thia-1,11,14-triazahexacyclo[10.9.2.02,7.08,23.013,18.019,22]tricosa-2,4,6,8(23),9,11,13(18),19(22),20-nonaen-15-one

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9934 99.34%
Caco-2 + 0.5243 52.43%
Blood Brain Barrier + 0.9750 97.50%
Human oral bioavailability + 0.7000 70.00%
Subcellular localzation Mitochondria 0.6379 63.79%
OATP2B1 inhibitior - 0.8595 85.95%
OATP1B1 inhibitior + 0.9289 92.89%
OATP1B3 inhibitior + 0.9409 94.09%
MATE1 inhibitior - 0.9400 94.00%
OCT2 inhibitior - 0.7134 71.34%
BSEP inhibitior + 0.8384 83.84%
P-glycoprotein inhibitior - 0.7183 71.83%
P-glycoprotein substrate - 0.6995 69.95%
CYP3A4 substrate + 0.5997 59.97%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8429 84.29%
CYP3A4 inhibition - 0.6669 66.69%
CYP2C9 inhibition - 0.7861 78.61%
CYP2C19 inhibition + 0.5273 52.73%
CYP2D6 inhibition - 0.7507 75.07%
CYP1A2 inhibition + 0.8420 84.20%
CYP2C8 inhibition - 0.6700 67.00%
CYP inhibitory promiscuity + 0.8359 83.59%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.9200 92.00%
Carcinogenicity (trinary) Non-required 0.6301 63.01%
Eye corrosion - 0.9865 98.65%
Eye irritation - 0.9941 99.41%
Skin irritation - 0.7402 74.02%
Skin corrosion - 0.9391 93.91%
Ames mutagenesis + 0.6300 63.00%
Human Ether-a-go-go-Related Gene inhibition - 0.4074 40.74%
Micronuclear + 0.7700 77.00%
Hepatotoxicity + 0.5750 57.50%
skin sensitisation - 0.8716 87.16%
Respiratory toxicity + 0.8556 85.56%
Reproductive toxicity + 0.8556 85.56%
Mitochondrial toxicity + 0.9000 90.00%
Nephrotoxicity - 0.6589 65.89%
Acute Oral Toxicity (c) III 0.6706 67.06%
Estrogen receptor binding + 0.7958 79.58%
Androgen receptor binding + 0.6628 66.28%
Thyroid receptor binding + 0.6086 60.86%
Glucocorticoid receptor binding + 0.9531 95.31%
Aromatase binding + 0.8327 83.27%
PPAR gamma + 0.9279 92.79%
Honey bee toxicity - 0.8584 85.84%
Biodegradation - 0.9500 95.00%
Crustacea aquatic toxicity + 0.5400 54.00%
Fish aquatic toxicity - 0.4799 47.99%

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
CHEMBL1937 Q92769 Histone deacetylase 2 97.90% 94.75%
CHEMBL2581 P07339 Cathepsin D 95.48% 98.95%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 93.02% 99.23%
CHEMBL230 P35354 Cyclooxygenase-2 92.74% 89.63%
CHEMBL1806 P11388 DNA topoisomerase II alpha 91.52% 89.00%
CHEMBL2095172 P14867 GABA-A receptor; alpha-1/beta-2/gamma-2 90.26% 92.67%
CHEMBL2378 P30307 Dual specificity phosphatase Cdc25C 90.15% 96.67%
CHEMBL2094121 P14867 GABA-A receptor; alpha-1/beta-3/gamma-2 90.12% 95.50%
CHEMBL2535 P11166 Glucose transporter 89.92% 98.75%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 89.92% 95.56%
CHEMBL1868 P17948 Vascular endothelial growth factor receptor 1 89.66% 96.47%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 89.43% 96.09%
CHEMBL221 P23219 Cyclooxygenase-1 88.57% 90.17%
CHEMBL3524 P56524 Histone deacetylase 4 88.00% 92.97%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 87.58% 94.00%
CHEMBL244 P00742 Coagulation factor X 86.59% 98.41%
CHEMBL4208 P20618 Proteasome component C5 86.43% 90.00%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 86.22% 91.11%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 84.81% 82.69%
CHEMBL5409 Q8TDU6 G-protein coupled bile acid receptor 1 84.65% 93.65%
CHEMBL2095226 P05556 Integrin alpha-5/beta-1 84.06% 96.39%
CHEMBL3476 O15111 Inhibitor of nuclear factor kappa B kinase alpha subunit 83.66% 95.83%
CHEMBL3310 Q96DB2 Histone deacetylase 11 83.37% 88.56%
CHEMBL4302 P08183 P-glycoprotein 1 82.90% 92.98%
CHEMBL228 P31645 Serotonin transporter 82.70% 95.51%
CHEMBL2107 P61073 C-X-C chemokine receptor type 4 82.12% 93.10%
CHEMBL1781 P11387 DNA topoisomerase I 81.40% 97.00%
CHEMBL2094127 P06493 Cyclin-dependent kinase 1/cyclin B 81.38% 96.00%
CHEMBL3038469 P24941 CDK2/Cyclin A 81.13% 91.38%
CHEMBL1951 P21397 Monoamine oxidase A 81.01% 91.49%
CHEMBL4145 Q9UKV0 Histone deacetylase 9 80.57% 85.49%
CHEMBL4895 P30530 Tyrosine-protein kinase receptor UFO 80.46% 90.95%

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 53359193
LOTUS LTS0160162
wikiData Q104991517