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(3R)-2'-bromospiro[6,10,15-triazatetracyclo[7.6.1.02,7.012,16]hexadeca-1(15),2(7),4,9(16),11-pentaene-3,4'-cyclohex-2-ene]-1',8-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 6aa11633-b3ce-4e68-a2ae-bc405c0c058d
Taxonomy Organoheterocyclic compounds > Phenanthrolines
IUPAC Name (3R)-2'-bromospiro[6,10,15-triazatetracyclo[7.6.1.02,7.012,16]hexadeca-1(15),2(7),4,9(16),11-pentaene-3,4'-cyclohex-2-ene]-1',8-dione
SMILES (Canonical) C1CC2(C=CNC3=C2C4=NCCC5=CNC(=C54)C3=O)C=C(C1=O)Br
SMILES (Isomeric) C1C[C@@]2(C=CNC3=C2C4=NCCC5=CNC(=C54)C3=O)C=C(C1=O)Br
InChI InChI=1S/C18H14BrN3O2/c19-10-7-18(3-1-11(10)23)4-6-21-16-13(18)14-12-9(2-5-20-14)8-22-15(12)17(16)24/h4,6-8,21-22H,1-3,5H2/t18-/m1/s1
InChI Key OPJMUCWJTABMGQ-GOSISDBHSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C18H14BrN3O2
Molecular Weight 384.20 g/mol
Exact Mass 383.02694 g/mol
Topological Polar Surface Area (TPSA) 74.30 Ų
XlogP 2.20
Atomic LogP (AlogP) 2.56
H-Bond Acceptor 4
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 (3R)-2'-bromospiro[6,10,15-triazatetracyclo[7.6.1.02,7.012,16]hexadeca-1(15),2(7),4,9(16),11-pentaene-3,4'-cyclohex-2-ene]-1',8-dione

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9832 98.32%
Caco-2 - 0.7274 72.74%
Blood Brain Barrier + 0.7250 72.50%
Human oral bioavailability - 0.5714 57.14%
Subcellular localzation Mitochondria 0.7238 72.38%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.9087 90.87%
OATP1B3 inhibitior + 0.9406 94.06%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.6500 65.00%
BSEP inhibitior - 0.5134 51.34%
P-glycoprotein inhibitior - 0.7695 76.95%
P-glycoprotein substrate - 0.6276 62.76%
CYP3A4 substrate + 0.6542 65.42%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8003 80.03%
CYP3A4 inhibition + 0.6248 62.48%
CYP2C9 inhibition + 0.5650 56.50%
CYP2C19 inhibition + 0.5224 52.24%
CYP2D6 inhibition - 0.7588 75.88%
CYP1A2 inhibition + 0.5745 57.45%
CYP2C8 inhibition - 0.7270 72.70%
CYP inhibitory promiscuity + 0.8934 89.34%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.9000 90.00%
Carcinogenicity (trinary) Non-required 0.5689 56.89%
Eye corrosion - 0.9817 98.17%
Eye irritation - 0.9854 98.54%
Skin irritation - 0.7605 76.05%
Skin corrosion - 0.9122 91.22%
Ames mutagenesis - 0.5770 57.70%
Human Ether-a-go-go-Related Gene inhibition - 0.6146 61.46%
Micronuclear + 0.6900 69.00%
Hepatotoxicity + 0.5666 56.66%
skin sensitisation - 0.8064 80.64%
Respiratory toxicity + 0.7667 76.67%
Reproductive toxicity + 0.9111 91.11%
Mitochondrial toxicity + 0.8875 88.75%
Nephrotoxicity - 0.7697 76.97%
Acute Oral Toxicity (c) III 0.5536 55.36%
Estrogen receptor binding + 0.7209 72.09%
Androgen receptor binding - 0.5239 52.39%
Thyroid receptor binding - 0.4898 48.98%
Glucocorticoid receptor binding + 0.7822 78.22%
Aromatase binding + 0.6190 61.90%
PPAR gamma + 0.8922 89.22%
Honey bee toxicity - 0.7446 74.46%
Biodegradation - 0.8250 82.50%
Crustacea aquatic toxicity + 0.6200 62.00%
Fish aquatic toxicity - 0.4076 40.76%

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 97.22% 96.38%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 92.53% 94.45%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 92.09% 96.09%
CHEMBL5697 Q9GZT9 Egl nine homolog 1 91.88% 93.40%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 91.42% 95.56%
CHEMBL5103 Q969S8 Histone deacetylase 10 89.64% 90.08%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 88.67% 91.11%
CHEMBL2581 P07339 Cathepsin D 88.54% 98.95%
CHEMBL3192 Q9BY41 Histone deacetylase 8 88.32% 93.99%
CHEMBL3310 Q96DB2 Histone deacetylase 11 88.03% 88.56%
CHEMBL2095226 P05556 Integrin alpha-5/beta-1 87.59% 96.39%
CHEMBL255 P29275 Adenosine A2b receptor 87.30% 98.59%
CHEMBL3788 O00444 Serine/threonine-protein kinase PLK4 87.21% 83.65%
CHEMBL1937 Q92769 Histone deacetylase 2 86.62% 94.75%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 86.52% 96.77%
CHEMBL4145 Q9UKV0 Histone deacetylase 9 86.09% 85.49%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 86.06% 99.23%
CHEMBL4225 P49760 Dual specificity protein kinase CLK2 85.73% 80.96%
CHEMBL2378 P30307 Dual specificity phosphatase Cdc25C 85.14% 96.67%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 84.30% 96.21%
CHEMBL1994 P08235 Mineralocorticoid receptor 83.93% 100.00%
CHEMBL1806 P11388 DNA topoisomerase II alpha 83.77% 89.00%
CHEMBL2094127 P06493 Cyclin-dependent kinase 1/cyclin B 83.41% 96.00%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 83.31% 94.00%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 83.26% 93.03%
CHEMBL2708 Q16584 Mitogen-activated protein kinase kinase kinase 11 82.42% 81.14%
CHEMBL4302 P08183 P-glycoprotein 1 82.36% 92.98%
CHEMBL5469 Q14289 Protein tyrosine kinase 2 beta 82.16% 91.03%
CHEMBL3351 Q13085 Acetyl-CoA carboxylase 1 81.73% 93.04%
CHEMBL2716 Q8WUI4 Histone deacetylase 7 81.18% 89.44%
CHEMBL4829 O00763 Acetyl-CoA carboxylase 2 80.79% 98.00%
CHEMBL1907598 P05106 Integrin alpha-V/beta-3 80.56% 95.71%

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 10572064
LOTUS LTS0138139
wikiData Q105196389