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(1R,5R)-3-amino-7,8-dibromo-2,4,6,12-tetrazatetracyclo[10.3.0.01,5.06,10]pentadeca-3,7,9-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 788c5e7b-71a0-4af8-8cad-9ba37a29b1b0
Taxonomy Organic acids and derivatives > Carboxylic acids and derivatives > Carboxylic acid derivatives > Carboxylic acid amides > 2-heteroaryl carboxamides
IUPAC Name (1R,5R)-3-amino-7,8-dibromo-2,4,6,12-tetrazatetracyclo[10.3.0.01,5.06,10]pentadeca-3,7,9-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-/m1/s1
InChI Key MKCFBJDWCJAOTN-MWLCHTKSSA-N
Popularity 2 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 1.10
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,5R)-3-amino-7,8-dibromo-2,4,6,12-tetrazatetracyclo[10.3.0.01,5.06,10]pentadeca-3,7,9-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 + 0.9894 98.94%
Caco-2 + 0.6035 60.35%
Blood Brain Barrier + 0.6000 60.00%
Human oral bioavailability + 0.6571 65.71%
Subcellular localzation Lysosomes 0.3788 37.88%
OATP2B1 inhibitior - 0.8549 85.49%
OATP1B1 inhibitior + 0.9491 94.91%
OATP1B3 inhibitior + 0.9422 94.22%
MATE1 inhibitior + 0.5400 54.00%
OCT2 inhibitior - 0.6000 60.00%
BSEP inhibitior - 0.7875 78.75%
P-glycoprotein inhibitior - 0.8865 88.65%
P-glycoprotein substrate - 0.6391 63.91%
CYP3A4 substrate + 0.5139 51.39%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8407 84.07%
CYP3A4 inhibition - 0.8047 80.47%
CYP2C9 inhibition - 0.8266 82.66%
CYP2C19 inhibition - 0.7443 74.43%
CYP2D6 inhibition - 0.8215 82.15%
CYP1A2 inhibition + 0.5996 59.96%
CYP2C8 inhibition - 0.8909 89.09%
CYP inhibitory promiscuity - 0.8785 87.85%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.8522 85.22%
Carcinogenicity (trinary) Non-required 0.6363 63.63%
Eye corrosion - 0.9846 98.46%
Eye irritation - 0.9850 98.50%
Skin irritation - 0.7565 75.65%
Skin corrosion - 0.9227 92.27%
Ames mutagenesis - 0.5100 51.00%
Human Ether-a-go-go-Related Gene inhibition - 0.3917 39.17%
Micronuclear + 0.8300 83.00%
Hepatotoxicity - 0.5625 56.25%
skin sensitisation - 0.8465 84.65%
Respiratory toxicity + 0.7556 75.56%
Reproductive toxicity + 0.8889 88.89%
Mitochondrial toxicity + 0.9500 95.00%
Nephrotoxicity - 0.6765 67.65%
Acute Oral Toxicity (c) III 0.4767 47.67%
Estrogen receptor binding + 0.5399 53.99%
Androgen receptor binding + 0.5682 56.82%
Thyroid receptor binding + 0.6727 67.27%
Glucocorticoid receptor binding + 0.8028 80.28%
Aromatase binding + 0.6446 64.46%
PPAR gamma + 0.7959 79.59%
Honey bee toxicity - 0.7953 79.53%
Biodegradation - 0.9250 92.50%
Crustacea aquatic toxicity + 0.6931 69.31%
Fish aquatic toxicity - 0.6226 62.26%

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
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 95.20% 94.45%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 94.83% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 94.64% 91.11%
CHEMBL5697 Q9GZT9 Egl nine homolog 1 94.15% 93.40%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 92.75% 95.56%
CHEMBL284 P27487 Dipeptidyl peptidase IV 92.68% 95.69%
CHEMBL3137262 O60341 LSD1/CoREST complex 92.62% 97.09%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 90.48% 90.71%
CHEMBL2781 P19634 Sodium/hydrogen exchanger 1 89.36% 90.24%
CHEMBL5103 Q969S8 Histone deacetylase 10 89.16% 90.08%
CHEMBL325 Q13547 Histone deacetylase 1 88.42% 95.92%
CHEMBL3012 Q13946 Phosphodiesterase 7A 88.19% 99.29%
CHEMBL238 Q01959 Dopamine transporter 87.60% 95.88%
CHEMBL1937 Q92769 Histone deacetylase 2 86.64% 94.75%
CHEMBL230 P35354 Cyclooxygenase-2 86.47% 89.63%
CHEMBL3192 Q9BY41 Histone deacetylase 8 86.18% 93.99%
CHEMBL3384 Q16512 Protein kinase N1 85.63% 80.71%
CHEMBL3746 P80365 11-beta-hydroxysteroid dehydrogenase 2 85.44% 94.78%
CHEMBL2581 P07339 Cathepsin D 85.29% 98.95%
CHEMBL3351 Q13085 Acetyl-CoA carboxylase 1 84.73% 93.04%
CHEMBL5608 Q16288 NT-3 growth factor receptor 84.03% 95.89%
CHEMBL253 P34972 Cannabinoid CB2 receptor 83.98% 97.25%
CHEMBL3310 Q96DB2 Histone deacetylase 11 83.98% 88.56%
CHEMBL228 P31645 Serotonin transporter 83.81% 95.51%
CHEMBL1978 P11511 Cytochrome P450 19A1 83.44% 91.76%
CHEMBL1075162 Q13304 Uracil nucleotide/cysteinyl leukotriene receptor 82.23% 80.33%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 82.01% 99.23%
CHEMBL4829 O00763 Acetyl-CoA carboxylase 2 81.73% 98.00%
CHEMBL225 P28335 Serotonin 2c (5-HT2c) receptor 80.39% 89.62%
CHEMBL241 Q14432 Phosphodiesterase 3A 80.06% 92.94%
CHEMBL1293249 Q13887 Kruppel-like factor 5 80.04% 86.33%

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 162923454
LOTUS LTS0275310
wikiData Q105165816