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(1S)-15-thia-4,9,13-triazahexacyclo[12.6.1.13,7.01,16.02,12.010,22]docosa-2(12),3,7,10(22),16,19-hexaene-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 4213395e-b8d1-4f9a-a695-a6303f0da9ee
Taxonomy Organoheterocyclic compounds > Phenanthrolines
IUPAC Name (1S)-15-thia-4,9,13-triazahexacyclo[12.6.1.13,7.01,16.02,12.010,22]docosa-2(12),3,7,10(22),16,19-hexaene-11,18-dione
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C18H13N3O2S/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/h1,3,5,7,11,20-21H,2,4,6H2/t11?,18-/m0/s1
InChI Key XLFZHGPPKSMYOB-MCEAHNFKSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C18H13N3O2S
Molecular Weight 335.40 g/mol
Exact Mass 335.07284784 g/mol
Topological Polar Surface Area (TPSA) 99.60 Ų
XlogP 1.70
Atomic LogP (AlogP) 1.89
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 (1S)-15-thia-4,9,13-triazahexacyclo[12.6.1.13,7.01,16.02,12.010,22]docosa-2(12),3,7,10(22),16,19-hexaene-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 + 0.9729 97.29%
Caco-2 - 0.7242 72.42%
Blood Brain Barrier + 0.7629 76.29%
Human oral bioavailability + 0.5429 54.29%
Subcellular localzation Mitochondria 0.5648 56.48%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.9019 90.19%
OATP1B3 inhibitior + 0.9392 93.92%
MATE1 inhibitior - 0.9200 92.00%
OCT2 inhibitior - 0.5500 55.00%
BSEP inhibitior + 0.6016 60.16%
P-glycoprotein inhibitior - 0.7864 78.64%
P-glycoprotein substrate + 0.5473 54.73%
CYP3A4 substrate + 0.6671 66.71%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8483 84.83%
CYP3A4 inhibition + 0.6570 65.70%
CYP2C9 inhibition + 0.5000 50.00%
CYP2C19 inhibition - 0.5178 51.78%
CYP2D6 inhibition - 0.7625 76.25%
CYP1A2 inhibition + 0.5756 57.56%
CYP2C8 inhibition - 0.5809 58.09%
CYP inhibitory promiscuity + 0.9036 90.36%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.9500 95.00%
Carcinogenicity (trinary) Non-required 0.6129 61.29%
Eye corrosion - 0.9817 98.17%
Eye irritation - 0.9855 98.55%
Skin irritation - 0.7599 75.99%
Skin corrosion - 0.9130 91.30%
Ames mutagenesis - 0.5300 53.00%
Human Ether-a-go-go-Related Gene inhibition - 0.5075 50.75%
Micronuclear + 0.6800 68.00%
Hepatotoxicity + 0.5625 56.25%
skin sensitisation - 0.8020 80.20%
Respiratory toxicity + 0.7889 78.89%
Reproductive toxicity + 0.9222 92.22%
Mitochondrial toxicity + 0.9500 95.00%
Nephrotoxicity - 0.7039 70.39%
Acute Oral Toxicity (c) III 0.5731 57.31%
Estrogen receptor binding + 0.7000 70.00%
Androgen receptor binding + 0.6581 65.81%
Thyroid receptor binding + 0.5328 53.28%
Glucocorticoid receptor binding + 0.6544 65.44%
Aromatase binding + 0.8187 81.87%
PPAR gamma + 0.8508 85.08%
Honey bee toxicity - 0.7377 73.77%
Biodegradation - 0.9250 92.50%
Crustacea aquatic toxicity + 0.6200 62.00%
Fish aquatic toxicity - 0.4509 45.09%

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
CHEMBL255 P29275 Adenosine A2b receptor 95.58% 98.59%
CHEMBL226 P30542 Adenosine A1 receptor 95.28% 95.93%
CHEMBL5697 Q9GZT9 Egl nine homolog 1 94.38% 93.40%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 93.99% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 93.74% 96.09%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 92.94% 96.38%
CHEMBL240 Q12809 HERG 92.90% 89.76%
CHEMBL2581 P07339 Cathepsin D 92.75% 98.95%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 92.05% 94.45%
CHEMBL215 P09917 Arachidonate 5-lipoxygenase 90.60% 92.68%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 89.67% 95.56%
CHEMBL1994 P08235 Mineralocorticoid receptor 89.01% 100.00%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 88.84% 99.23%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 88.40% 96.77%
CHEMBL3310 Q96DB2 Histone deacetylase 11 88.03% 88.56%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 87.26% 93.03%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 86.55% 96.21%
CHEMBL2378 P30307 Dual specificity phosphatase Cdc25C 85.75% 96.67%
CHEMBL2094127 P06493 Cyclin-dependent kinase 1/cyclin B 84.81% 96.00%
CHEMBL2095226 P05556 Integrin alpha-5/beta-1 84.59% 96.39%
CHEMBL3038469 P24941 CDK2/Cyclin A 83.26% 91.38%
CHEMBL5469 Q14289 Protein tyrosine kinase 2 beta 82.77% 91.03%
CHEMBL4225 P49760 Dual specificity protein kinase CLK2 82.02% 80.96%
CHEMBL1907598 P05106 Integrin alpha-V/beta-3 81.47% 95.71%
CHEMBL3137262 O60341 LSD1/CoREST complex 80.42% 97.09%
CHEMBL1806 P11388 DNA topoisomerase II alpha 80.39% 89.00%

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 11970040
LOTUS LTS0003817
wikiData Q105329950