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(1S,14S,18S)-19-bromo-15-thia-4,9,13-triazahexacyclo[12.6.1.13,7.01,16.02,12.010,22]docosa-2(12),3,7(22),8,10,19-hexaene-11,18-diol

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 3660e937-9b3c-43d4-97e7-196f9244ebe0
Taxonomy Organoheterocyclic compounds > Phenanthrolines
IUPAC Name (1S,14S,18S)-19-bromo-15-thia-4,9,13-triazahexacyclo[12.6.1.13,7.01,16.02,12.010,22]docosa-2(12),3,7(22),8,10,19-hexaene-11,18-diol
SMILES (Canonical) C1CN=C2C3=C1C=NC3=C(C4=C2C56CC(N4)SC5CC(C(=C6)Br)O)O
SMILES (Isomeric) C1CN=C2C3=C1C=NC3=C(C4=C2[C@@]56C[C@@H](N4)SC5C[C@@H](C(=C6)Br)O)O
InChI InChI=1S/C18H16BrN3O2S/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/h4,6,9-11,22-24H,1-3,5H2/t9-,10?,11-,18-/m0/s1
InChI Key FSHNFORNROTYQX-NFTHLYGZSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C18H16BrN3O2S
Molecular Weight 418.30 g/mol
Exact Mass 417.01466 g/mol
Topological Polar Surface Area (TPSA) 103.00 Ų
XlogP 0.60
Atomic LogP (AlogP) 1.82
H-Bond Acceptor 6
H-Bond Donor 3
Rotatable Bonds 0

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (1S,14S,18S)-19-bromo-15-thia-4,9,13-triazahexacyclo[12.6.1.13,7.01,16.02,12.010,22]docosa-2(12),3,7(22),8,10,19-hexaene-11,18-diol

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9771 97.71%
Caco-2 - 0.7923 79.23%
Blood Brain Barrier + 0.6250 62.50%
Human oral bioavailability + 0.6714 67.14%
Subcellular localzation Mitochondria 0.6108 61.08%
OATP2B1 inhibitior - 0.8576 85.76%
OATP1B1 inhibitior + 0.9062 90.62%
OATP1B3 inhibitior + 0.9419 94.19%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.5250 52.50%
BSEP inhibitior - 0.6666 66.66%
P-glycoprotein inhibitior - 0.8627 86.27%
P-glycoprotein substrate + 0.5858 58.58%
CYP3A4 substrate + 0.6578 65.78%
CYP2C9 substrate - 0.7988 79.88%
CYP2D6 substrate - 0.7924 79.24%
CYP3A4 inhibition - 0.8095 80.95%
CYP2C9 inhibition + 0.5000 50.00%
CYP2C19 inhibition + 0.5818 58.18%
CYP2D6 inhibition - 0.7381 73.81%
CYP1A2 inhibition + 0.5353 53.53%
CYP2C8 inhibition + 0.5091 50.91%
CYP inhibitory promiscuity + 0.7798 77.98%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 0.8610 86.10%
Carcinogenicity (trinary) Non-required 0.5676 56.76%
Eye corrosion - 0.9799 97.99%
Eye irritation - 0.9561 95.61%
Skin irritation - 0.7505 75.05%
Skin corrosion - 0.9120 91.20%
Ames mutagenesis - 0.6300 63.00%
Human Ether-a-go-go-Related Gene inhibition - 0.4332 43.32%
Micronuclear + 0.6200 62.00%
Hepatotoxicity - 0.5778 57.78%
skin sensitisation - 0.7848 78.48%
Respiratory toxicity + 0.8444 84.44%
Reproductive toxicity + 0.9222 92.22%
Mitochondrial toxicity + 0.9250 92.50%
Nephrotoxicity - 0.8715 87.15%
Acute Oral Toxicity (c) III 0.5735 57.35%
Estrogen receptor binding + 0.7282 72.82%
Androgen receptor binding + 0.6224 62.24%
Thyroid receptor binding + 0.6451 64.51%
Glucocorticoid receptor binding + 0.6433 64.33%
Aromatase binding + 0.7421 74.21%
PPAR gamma + 0.7768 77.68%
Honey bee toxicity - 0.7378 73.78%
Biodegradation - 0.9000 90.00%
Crustacea aquatic toxicity + 0.5800 58.00%
Fish aquatic toxicity + 0.9648 96.48%

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 95.79% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 95.42% 91.11%
CHEMBL3137262 O60341 LSD1/CoREST complex 92.75% 97.09%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 91.26% 94.45%
CHEMBL3310 Q96DB2 Histone deacetylase 11 90.75% 88.56%
CHEMBL226 P30542 Adenosine A1 receptor 89.87% 95.93%
CHEMBL1907594 P30926 Neuronal acetylcholine receptor; alpha3/beta4 88.30% 97.23%
CHEMBL2035 P08912 Muscarinic acetylcholine receptor M5 87.54% 94.62%
CHEMBL1994 P08235 Mineralocorticoid receptor 86.87% 100.00%
CHEMBL5103 Q969S8 Histone deacetylase 10 86.01% 90.08%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 84.72% 95.56%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 84.08% 99.23%
CHEMBL3392948 Q9NP59 Solute carrier family 40 member 1 84.01% 95.00%
CHEMBL4101 P17612 cAMP-dependent protein kinase alpha-catalytic subunit 83.47% 82.86%
CHEMBL5608 Q16288 NT-3 growth factor receptor 82.84% 95.89%
CHEMBL2563 Q9UQL6 Histone deacetylase 5 82.42% 89.67%
CHEMBL1907598 P05106 Integrin alpha-V/beta-3 82.42% 95.71%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 82.30% 95.89%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 81.07% 94.00%
CHEMBL2581 P07339 Cathepsin D 80.89% 98.95%
CHEMBL1937 Q92769 Histone deacetylase 2 80.31% 94.75%
CHEMBL241 Q14432 Phosphodiesterase 3A 80.30% 92.94%
CHEMBL340 P08684 Cytochrome P450 3A4 80.11% 91.19%

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 136669052
LOTUS LTS0114692
wikiData Q105000637