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(1R,5S)-3-amino-7,8-dibromo-2,4,6,12-tetrazatetracyclo[10.3.0.01,5.06,10]pentadeca-2,7,9-trien-11-one

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 ebf8fd67-8805-4d95-ae37-bc434aa2998e
Taxonomy Organic acids and derivatives > Carboxylic acids and derivatives > Carboxylic acid derivatives > Carboxylic acid amides > 2-heteroaryl carboxamides
IUPAC Name (1R,5S)-3-amino-7,8-dibromo-2,4,6,12-tetrazatetracyclo[10.3.0.01,5.06,10]pentadeca-2,7,9-trien-11-one
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C11H11Br2N5O/c12-5-4-6-8(19)17-3-1-2-11(17)9(15-10(14)16-11)18(6)7(5)13/h4,9H,1-3H2,(H3,14,15,16)/t9-,11+/m0/s1
InChI Key MKCFBJDWCJAOTN-GXSJLCMTSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C11H11Br2N5O
Molecular Weight 389.05 g/mol
Exact Mass 388.93099 g/mol
Topological Polar Surface Area (TPSA) 75.70 Ų
XlogP 0.90
Atomic LogP (AlogP) 1.38
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 (1R,5S)-3-amino-7,8-dibromo-2,4,6,12-tetrazatetracyclo[10.3.0.01,5.06,10]pentadeca-2,7,9-trien-11-one

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9877 98.77%
Caco-2 + 0.5878 58.78%
Blood Brain Barrier + 0.6000 60.00%
Human oral bioavailability + 0.7857 78.57%
Subcellular localzation Mitochondria 0.4456 44.56%
OATP2B1 inhibitior - 0.8571 85.71%
OATP1B1 inhibitior + 0.9492 94.92%
OATP1B3 inhibitior + 0.9421 94.21%
MATE1 inhibitior + 0.5400 54.00%
OCT2 inhibitior - 0.6250 62.50%
BSEP inhibitior - 0.9013 90.13%
P-glycoprotein inhibitior - 0.8862 88.62%
P-glycoprotein substrate - 0.5266 52.66%
CYP3A4 substrate - 0.5000 50.00%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8407 84.07%
CYP3A4 inhibition - 0.8321 83.21%
CYP2C9 inhibition - 0.8510 85.10%
CYP2C19 inhibition - 0.7724 77.24%
CYP2D6 inhibition - 0.8376 83.76%
CYP1A2 inhibition + 0.6095 60.95%
CYP2C8 inhibition - 0.8966 89.66%
CYP inhibitory promiscuity - 0.9138 91.38%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.8622 86.22%
Carcinogenicity (trinary) Non-required 0.6532 65.32%
Eye corrosion - 0.9845 98.45%
Eye irritation - 0.9565 95.65%
Skin irritation - 0.7564 75.64%
Skin corrosion - 0.9235 92.35%
Ames mutagenesis + 0.5200 52.00%
Human Ether-a-go-go-Related Gene inhibition + 0.6509 65.09%
Micronuclear + 0.8200 82.00%
Hepatotoxicity + 0.6000 60.00%
skin sensitisation - 0.8448 84.48%
Respiratory toxicity + 0.7667 76.67%
Reproductive toxicity + 0.9000 90.00%
Mitochondrial toxicity + 0.9625 96.25%
Nephrotoxicity - 0.7225 72.25%
Acute Oral Toxicity (c) III 0.4472 44.72%
Estrogen receptor binding - 0.5432 54.32%
Androgen receptor binding + 0.5363 53.63%
Thyroid receptor binding + 0.7166 71.66%
Glucocorticoid receptor binding + 0.8022 80.22%
Aromatase binding + 0.6107 61.07%
PPAR gamma + 0.7647 76.47%
Honey bee toxicity - 0.8386 83.86%
Biodegradation - 0.9250 92.50%
Crustacea aquatic toxicity + 0.6000 60.00%
Fish aquatic toxicity - 0.5660 56.60%

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
CHEMBL325 Q13547 Histone deacetylase 1 98.30% 95.92%
CHEMBL1937 Q92769 Histone deacetylase 2 98.23% 94.75%
CHEMBL284 P27487 Dipeptidyl peptidase IV 96.42% 95.69%
CHEMBL3192 Q9BY41 Histone deacetylase 8 96.36% 93.99%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 94.97% 96.09%
CHEMBL5697 Q9GZT9 Egl nine homolog 1 94.15% 93.40%
CHEMBL3310 Q96DB2 Histone deacetylase 11 94.14% 88.56%
CHEMBL5103 Q969S8 Histone deacetylase 10 94.11% 90.08%
CHEMBL3137262 O60341 LSD1/CoREST complex 93.34% 97.09%
CHEMBL2781 P19634 Sodium/hydrogen exchanger 1 92.52% 90.24%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 92.24% 95.56%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 91.46% 91.11%
CHEMBL3351 Q13085 Acetyl-CoA carboxylase 1 90.18% 93.04%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 89.59% 94.45%
CHEMBL1829 O15379 Histone deacetylase 3 88.60% 95.00%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 88.40% 90.71%
CHEMBL241 Q14432 Phosphodiesterase 3A 87.90% 92.94%
CHEMBL3864 Q06124 Protein-tyrosine phosphatase 2C 87.17% 94.42%
CHEMBL228 P31645 Serotonin transporter 86.88% 95.51%
CHEMBL3384 Q16512 Protein kinase N1 86.78% 80.71%
CHEMBL1865 Q9UBN7 Histone deacetylase 6 85.77% 97.03%
CHEMBL238 Q01959 Dopamine transporter 85.50% 95.88%
CHEMBL3012 Q13946 Phosphodiesterase 7A 85.23% 99.29%
CHEMBL1293249 Q13887 Kruppel-like factor 5 84.96% 86.33%
CHEMBL2581 P07339 Cathepsin D 84.87% 98.95%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 84.48% 94.00%
CHEMBL4040 P28482 MAP kinase ERK2 83.93% 83.82%
CHEMBL4208 P20618 Proteasome component C5 82.99% 90.00%
CHEMBL3746 P80365 11-beta-hydroxysteroid dehydrogenase 2 82.35% 94.78%
CHEMBL230 P35354 Cyclooxygenase-2 81.98% 89.63%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 81.41% 99.23%
CHEMBL4803 P29474 Nitric-oxide synthase, endothelial 80.88% 86.00%
CHEMBL5608 Q16288 NT-3 growth factor receptor 80.70% 95.89%

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 11417878
LOTUS LTS0187268
wikiData Q105180427