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(1S,14S,16R)-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),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 4e405eff-5cc2-40bc-8439-aaee11590c40
Taxonomy Organoheterocyclic compounds > Phenanthrolines
IUPAC Name (1S,14S,16R)-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),19-pentaene-11,18-dione
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C18H14BrN3O2S/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/h4,6,10-11,21-22H,1-3,5H2/t10-,11+,18+/m1/s1
InChI Key IMRWMDAHKYBDMQ-DDBGAENHSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C18H14BrN3O2S
Molecular Weight 416.30 g/mol
Exact Mass 414.99901 g/mol
Topological Polar Surface Area (TPSA) 99.60 Ų
XlogP 2.50
Atomic LogP (AlogP) 2.48
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,14S,16R)-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),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 + 0.9759 97.59%
Caco-2 - 0.7906 79.06%
Blood Brain Barrier + 0.7750 77.50%
Human oral bioavailability - 0.5143 51.43%
Subcellular localzation Mitochondria 0.5588 55.88%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.9068 90.68%
OATP1B3 inhibitior + 0.9388 93.88%
MATE1 inhibitior - 0.8600 86.00%
OCT2 inhibitior - 0.5250 52.50%
BSEP inhibitior - 0.5159 51.59%
P-glycoprotein inhibitior - 0.7950 79.50%
P-glycoprotein substrate + 0.5092 50.92%
CYP3A4 substrate + 0.6457 64.57%
CYP2C9 substrate - 0.6108 61.08%
CYP2D6 substrate - 0.8382 83.82%
CYP3A4 inhibition + 0.5927 59.27%
CYP2C9 inhibition + 0.5200 52.00%
CYP2C19 inhibition + 0.5494 54.94%
CYP2D6 inhibition - 0.7956 79.56%
CYP1A2 inhibition + 0.5082 50.82%
CYP2C8 inhibition - 0.6526 65.26%
CYP inhibitory promiscuity + 0.8758 87.58%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.9100 91.00%
Carcinogenicity (trinary) Non-required 0.5708 57.08%
Eye corrosion - 0.9799 97.99%
Eye irritation - 0.9785 97.85%
Skin irritation - 0.7516 75.16%
Skin corrosion - 0.9115 91.15%
Ames mutagenesis - 0.6100 61.00%
Human Ether-a-go-go-Related Gene inhibition - 0.4699 46.99%
Micronuclear + 0.6000 60.00%
Hepatotoxicity - 0.5750 57.50%
skin sensitisation - 0.8058 80.58%
Respiratory toxicity + 0.8222 82.22%
Reproductive toxicity + 0.9667 96.67%
Mitochondrial toxicity + 0.9500 95.00%
Nephrotoxicity - 0.7054 70.54%
Acute Oral Toxicity (c) III 0.5825 58.25%
Estrogen receptor binding + 0.6793 67.93%
Androgen receptor binding + 0.6161 61.61%
Thyroid receptor binding - 0.4940 49.40%
Glucocorticoid receptor binding + 0.6769 67.69%
Aromatase binding + 0.6481 64.81%
PPAR gamma + 0.8590 85.90%
Honey bee toxicity - 0.7075 70.75%
Biodegradation - 0.8500 85.00%
Crustacea aquatic toxicity + 0.6400 64.00%
Fish aquatic toxicity + 0.9268 92.68%

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
CHEMBL5697 Q9GZT9 Egl nine homolog 1 97.31% 93.40%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 95.54% 96.38%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 94.17% 96.21%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 92.99% 95.56%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 92.94% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 92.94% 96.09%
CHEMBL5103 Q969S8 Histone deacetylase 10 91.15% 90.08%
CHEMBL3788 O00444 Serine/threonine-protein kinase PLK4 90.85% 83.65%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 89.92% 99.23%
CHEMBL2581 P07339 Cathepsin D 89.64% 98.95%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 89.44% 93.03%
CHEMBL3310 Q96DB2 Histone deacetylase 11 89.30% 88.56%
CHEMBL2095226 P05556 Integrin alpha-5/beta-1 87.09% 96.39%
CHEMBL2094127 P06493 Cyclin-dependent kinase 1/cyclin B 86.70% 96.00%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 85.33% 94.45%
CHEMBL3384 Q16512 Protein kinase N1 85.08% 80.71%
CHEMBL1994 P08235 Mineralocorticoid receptor 84.13% 100.00%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 84.09% 93.00%
CHEMBL2378 P30307 Dual specificity phosphatase Cdc25C 83.76% 96.67%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 83.31% 96.77%
CHEMBL1907605 P24864 Cyclin-dependent kinase 2/cyclin E1 83.26% 92.88%
CHEMBL217 P14416 Dopamine D2 receptor 83.13% 95.62%
CHEMBL3830 Q2M2I8 Adaptor-associated kinase 82.53% 83.10%
CHEMBL255 P29275 Adenosine A2b receptor 82.45% 98.59%
CHEMBL3137262 O60341 LSD1/CoREST complex 82.39% 97.09%
CHEMBL2095172 P14867 GABA-A receptor; alpha-1/beta-2/gamma-2 81.79% 92.67%
CHEMBL5608 Q16288 NT-3 growth factor receptor 81.55% 95.89%
CHEMBL2964 P36507 Dual specificity mitogen-activated protein kinase kinase 2 80.69% 80.00%
CHEMBL2693 Q9UIQ6 Cystinyl aminopeptidase 80.34% 97.64%
CHEMBL2335 P42785 Lysosomal Pro-X carboxypeptidase 80.29% 100.00%

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 5748836
NPASS NPC221726
ChEMBL CHEMBL488771
LOTUS LTS0068524
wikiData Q82893535