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(1S)-19-bromo-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 419fde00-de4e-408a-acb3-81265f8e5fdb
Taxonomy Organoheterocyclic compounds > Phenanthrolines
IUPAC Name (1S)-19-bromo-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/C18H12BrN3O2S/c19-8-4-18-5-11(25-10(18)3-9(8)23)22-16-13(18)14-12-7(1-2-20-14)6-21-15(12)17(16)24/h3-4,6,11,21-22H,1-2,5H2/t11?,18-/m0/s1
InChI Key SVKKMXJIWIOCJC-MCEAHNFKSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C18H12BrN3O2S
Molecular Weight 414.30 g/mol
Exact Mass 412.98336 g/mol
Topological Polar Surface Area (TPSA) 99.60 Ų
XlogP 2.60
Atomic LogP (AlogP) 2.61
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)-19-bromo-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 + 0.9740 97.40%
Caco-2 - 0.7359 73.59%
Blood Brain Barrier + 0.7250 72.50%
Human oral bioavailability - 0.5000 50.00%
Subcellular localzation Mitochondria 0.4595 45.95%
OATP2B1 inhibitior - 0.8582 85.82%
OATP1B1 inhibitior + 0.9026 90.26%
OATP1B3 inhibitior + 0.9386 93.86%
MATE1 inhibitior - 0.9000 90.00%
OCT2 inhibitior - 0.5500 55.00%
BSEP inhibitior + 0.6717 67.17%
P-glycoprotein inhibitior - 0.7838 78.38%
P-glycoprotein substrate + 0.5109 51.09%
CYP3A4 substrate + 0.6686 66.86%
CYP2C9 substrate - 0.6000 60.00%
CYP2D6 substrate - 0.8443 84.43%
CYP3A4 inhibition + 0.7946 79.46%
CYP2C9 inhibition + 0.5960 59.60%
CYP2C19 inhibition + 0.5912 59.12%
CYP2D6 inhibition - 0.7796 77.96%
CYP1A2 inhibition + 0.5859 58.59%
CYP2C8 inhibition + 0.4749 47.49%
CYP inhibitory promiscuity + 0.9367 93.67%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.9100 91.00%
Carcinogenicity (trinary) Non-required 0.5814 58.14%
Eye corrosion - 0.9798 97.98%
Eye irritation - 0.9752 97.52%
Skin irritation - 0.7547 75.47%
Skin corrosion - 0.9106 91.06%
Ames mutagenesis - 0.5700 57.00%
Human Ether-a-go-go-Related Gene inhibition - 0.4854 48.54%
Micronuclear + 0.7200 72.00%
Hepatotoxicity + 0.5750 57.50%
skin sensitisation - 0.8070 80.70%
Respiratory toxicity + 0.8000 80.00%
Reproductive toxicity + 0.9333 93.33%
Mitochondrial toxicity + 0.9375 93.75%
Nephrotoxicity - 0.6584 65.84%
Acute Oral Toxicity (c) III 0.5754 57.54%
Estrogen receptor binding + 0.6467 64.67%
Androgen receptor binding + 0.6981 69.81%
Thyroid receptor binding - 0.5315 53.15%
Glucocorticoid receptor binding + 0.7149 71.49%
Aromatase binding + 0.7295 72.95%
PPAR gamma + 0.8614 86.14%
Honey bee toxicity - 0.7445 74.45%
Biodegradation - 0.9000 90.00%
Crustacea aquatic toxicity + 0.6200 62.00%
Fish aquatic toxicity + 0.8566 85.66%

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
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 96.15% 96.38%
CHEMBL2581 P07339 Cathepsin D 94.28% 98.95%
CHEMBL5697 Q9GZT9 Egl nine homolog 1 94.20% 93.40%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 93.87% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 93.40% 91.11%
CHEMBL255 P29275 Adenosine A2b receptor 93.38% 98.59%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 92.98% 94.45%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 91.72% 95.56%
CHEMBL3310 Q96DB2 Histone deacetylase 11 90.56% 88.56%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 90.39% 93.03%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 89.49% 96.77%
CHEMBL215 P09917 Arachidonate 5-lipoxygenase 89.33% 92.68%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 89.15% 99.23%
CHEMBL5103 Q969S8 Histone deacetylase 10 88.94% 90.08%
CHEMBL2378 P30307 Dual specificity phosphatase Cdc25C 86.54% 96.67%
CHEMBL3137262 O60341 LSD1/CoREST complex 86.25% 97.09%
CHEMBL1994 P08235 Mineralocorticoid receptor 85.98% 100.00%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 85.43% 96.21%
CHEMBL2094127 P06493 Cyclin-dependent kinase 1/cyclin B 84.64% 96.00%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 84.15% 94.00%
CHEMBL3384 Q16512 Protein kinase N1 83.80% 80.71%
CHEMBL4225 P49760 Dual specificity protein kinase CLK2 83.22% 80.96%
CHEMBL2095226 P05556 Integrin alpha-5/beta-1 83.21% 96.39%
CHEMBL226 P30542 Adenosine A1 receptor 83.07% 95.93%
CHEMBL1907598 P05106 Integrin alpha-V/beta-3 82.80% 95.71%
CHEMBL253 P34972 Cannabinoid CB2 receptor 82.06% 97.25%
CHEMBL2964 P36507 Dual specificity mitogen-activated protein kinase kinase 2 81.33% 80.00%
CHEMBL5443 O00311 Cell division cycle 7-related protein kinase 81.09% 96.11%
CHEMBL240 Q12809 HERG 80.65% 89.76%
CHEMBL3746 P80365 11-beta-hydroxysteroid dehydrogenase 2 80.44% 94.78%

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 11970039
LOTUS LTS0013876
wikiData Q105262138