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15-thia-4,9,13-triazahexacyclo[12.6.1.13,7.01,16.02,12.010,22]docosa-2(12),3,7,10(22),19-pentaene-11,18-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 60dc4563-a263-40e2-b8f2-4be83676a4cd
Taxonomy Organoheterocyclic compounds > Phenanthrolines
IUPAC Name 15-thia-4,9,13-triazahexacyclo[12.6.1.13,7.01,16.02,12.010,22]docosa-2(12),3,7,10(22),19-pentaene-11,18-dione
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C18H15N3O2S/c22-9-1-3-18-6-11(24-10(18)5-9)21-16-13(18)14-12-8(2-4-19-14)7-20-15(12)17(16)23/h1,3,7,10-11,20-21H,2,4-6H2
InChI Key UIEZBUHEBCJAMR-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C18H15N3O2S
Molecular Weight 337.40 g/mol
Exact Mass 337.08849790 g/mol
Topological Polar Surface Area (TPSA) 99.60 Ų
XlogP 1.60
Atomic LogP (AlogP) 1.76
H-Bond Acceptor 5
H-Bond Donor 2
Rotatable Bonds 0

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 15-thia-4,9,13-triazahexacyclo[12.6.1.13,7.01,16.02,12.010,22]docosa-2(12),3,7,10(22),19-pentaene-11,18-dione

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9760 97.60%
Caco-2 - 0.7696 76.96%
Blood Brain Barrier + 0.8379 83.79%
Human oral bioavailability + 0.5429 54.29%
Subcellular localzation Mitochondria 0.6515 65.15%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.9089 90.89%
OATP1B3 inhibitior + 0.9399 93.99%
MATE1 inhibitior - 0.9200 92.00%
OCT2 inhibitior - 0.5817 58.17%
BSEP inhibitior - 0.5607 56.07%
P-glycoprotein inhibitior - 0.7844 78.44%
P-glycoprotein substrate + 0.5919 59.19%
CYP3A4 substrate + 0.6447 64.47%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8457 84.57%
CYP3A4 inhibition - 0.6024 60.24%
CYP2C9 inhibition - 0.5916 59.16%
CYP2C19 inhibition - 0.5633 56.33%
CYP2D6 inhibition - 0.7864 78.64%
CYP1A2 inhibition - 0.5434 54.34%
CYP2C8 inhibition - 0.7358 73.58%
CYP inhibitory promiscuity + 0.7924 79.24%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.9500 95.00%
Carcinogenicity (trinary) Non-required 0.6080 60.80%
Eye corrosion - 0.9816 98.16%
Eye irritation - 0.9873 98.73%
Skin irritation - 0.7582 75.82%
Skin corrosion - 0.9133 91.33%
Ames mutagenesis - 0.5900 59.00%
Human Ether-a-go-go-Related Gene inhibition - 0.3743 37.43%
Micronuclear + 0.5700 57.00%
Hepatotoxicity - 0.5375 53.75%
skin sensitisation - 0.8023 80.23%
Respiratory toxicity + 0.8000 80.00%
Reproductive toxicity + 0.9556 95.56%
Mitochondrial toxicity + 0.9500 95.00%
Nephrotoxicity - 0.7502 75.02%
Acute Oral Toxicity (c) III 0.5977 59.77%
Estrogen receptor binding + 0.6595 65.95%
Androgen receptor binding + 0.6238 62.38%
Thyroid receptor binding + 0.5235 52.35%
Glucocorticoid receptor binding + 0.6830 68.30%
Aromatase binding + 0.7200 72.00%
PPAR gamma + 0.8358 83.58%
Honey bee toxicity - 0.7357 73.57%
Biodegradation - 0.9250 92.50%
Crustacea aquatic toxicity + 0.6600 66.00%
Fish aquatic toxicity + 0.7287 72.87%

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
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 95.45% 96.09%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 94.89% 96.38%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 94.51% 91.11%
CHEMBL255 P29275 Adenosine A2b receptor 93.47% 98.59%
CHEMBL2581 P07339 Cathepsin D 93.04% 98.95%
CHEMBL3788 O00444 Serine/threonine-protein kinase PLK4 92.38% 83.65%
CHEMBL2095226 P05556 Integrin alpha-5/beta-1 91.82% 96.39%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 91.41% 99.23%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 91.13% 96.21%
CHEMBL5697 Q9GZT9 Egl nine homolog 1 91.12% 93.40%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 90.97% 95.56%
CHEMBL1907598 P05106 Integrin alpha-V/beta-3 88.81% 95.71%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 88.61% 96.77%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 88.28% 94.45%
CHEMBL217 P14416 Dopamine D2 receptor 88.12% 95.62%
CHEMBL3310 Q96DB2 Histone deacetylase 11 87.43% 88.56%
CHEMBL4302 P08183 P-glycoprotein 1 86.80% 92.98%
CHEMBL4225 P49760 Dual specificity protein kinase CLK2 86.44% 80.96%
CHEMBL240 Q12809 HERG 86.16% 89.76%
CHEMBL226 P30542 Adenosine A1 receptor 85.09% 95.93%
CHEMBL2094127 P06493 Cyclin-dependent kinase 1/cyclin B 84.82% 96.00%
CHEMBL1994 P08235 Mineralocorticoid receptor 84.37% 100.00%
CHEMBL3830 Q2M2I8 Adaptor-associated kinase 82.92% 83.10%
CHEMBL5103 Q969S8 Histone deacetylase 10 82.25% 90.08%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 82.16% 93.03%
CHEMBL3137262 O60341 LSD1/CoREST complex 81.95% 97.09%
CHEMBL2378 P30307 Dual specificity phosphatase Cdc25C 81.62% 96.67%
CHEMBL1806 P11388 DNA topoisomerase II alpha 81.44% 89.00%
CHEMBL2693 Q9UIQ6 Cystinyl aminopeptidase 80.90% 97.64%
CHEMBL3384 Q16512 Protein kinase N1 80.51% 80.71%

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 56677609
LOTUS LTS0140351
wikiData Q105273331