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3-Amino-7,8-dibromo-9-methyl-2,4,9,12-tetrazatetracyclo[10.3.0.01,5.06,10]pentadeca-3,6(10),7-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 2c17428f-d204-4a1c-a387-abb8e13d5dc3
Taxonomy Organic acids and derivatives > Carboxylic acids and derivatives > Carboxylic acid derivatives > Carboxylic acid amides > 2-heteroaryl carboxamides
IUPAC Name 3-amino-7,8-dibromo-9-methyl-2,4,9,12-tetrazatetracyclo[10.3.0.01,5.06,10]pentadeca-3,6(10),7-trien-11-one
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C12H13Br2N5O/c1-18-7-5(6(13)9(18)14)8-12(17-11(15)16-8)3-2-4-19(12)10(7)20/h8H,2-4H2,1H3,(H3,15,16,17)
InChI Key RSEQTLWKMNSLEF-UHFFFAOYSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C12H13Br2N5O
Molecular Weight 403.07 g/mol
Exact Mass 402.94664 g/mol
Topological Polar Surface Area (TPSA) 75.70 Ų
XlogP 0.80
Atomic LogP (AlogP) 1.46
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 3-Amino-7,8-dibromo-9-methyl-2,4,9,12-tetrazatetracyclo[10.3.0.01,5.06,10]pentadeca-3,6(10),7-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 + 0.9867 98.67%
Caco-2 + 0.5574 55.74%
Blood Brain Barrier + 0.6000 60.00%
Human oral bioavailability + 0.7000 70.00%
Subcellular localzation Lysosomes 0.3923 39.23%
OATP2B1 inhibitior - 0.8560 85.60%
OATP1B1 inhibitior + 0.9401 94.01%
OATP1B3 inhibitior + 0.9419 94.19%
MATE1 inhibitior + 0.5400 54.00%
OCT2 inhibitior - 0.5750 57.50%
BSEP inhibitior - 0.6936 69.36%
P-glycoprotein inhibitior - 0.8743 87.43%
P-glycoprotein substrate - 0.5937 59.37%
CYP3A4 substrate + 0.5654 56.54%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8407 84.07%
CYP3A4 inhibition - 0.6536 65.36%
CYP2C9 inhibition - 0.8243 82.43%
CYP2C19 inhibition - 0.7665 76.65%
CYP2D6 inhibition - 0.8440 84.40%
CYP1A2 inhibition + 0.5820 58.20%
CYP2C8 inhibition - 0.8986 89.86%
CYP inhibitory promiscuity - 0.8946 89.46%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.8422 84.22%
Carcinogenicity (trinary) Non-required 0.6627 66.27%
Eye corrosion - 0.9842 98.42%
Eye irritation - 0.9800 98.00%
Skin irritation - 0.7611 76.11%
Skin corrosion - 0.9217 92.17%
Ames mutagenesis - 0.5100 51.00%
Human Ether-a-go-go-Related Gene inhibition + 0.6858 68.58%
Micronuclear + 0.8400 84.00%
Hepatotoxicity + 0.5375 53.75%
skin sensitisation - 0.8454 84.54%
Respiratory toxicity + 0.6556 65.56%
Reproductive toxicity + 0.9111 91.11%
Mitochondrial toxicity + 0.9375 93.75%
Nephrotoxicity + 0.5331 53.31%
Acute Oral Toxicity (c) III 0.5346 53.46%
Estrogen receptor binding + 0.6816 68.16%
Androgen receptor binding + 0.6377 63.77%
Thyroid receptor binding + 0.7570 75.70%
Glucocorticoid receptor binding + 0.8358 83.58%
Aromatase binding + 0.6245 62.45%
PPAR gamma + 0.8249 82.49%
Honey bee toxicity - 0.8787 87.87%
Biodegradation - 0.8250 82.50%
Crustacea aquatic toxicity + 0.6231 62.31%
Fish aquatic toxicity - 0.6839 68.39%

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 96.42% 96.09%
CHEMBL253 P34972 Cannabinoid CB2 receptor 95.04% 97.25%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 94.09% 95.56%
CHEMBL3864 Q06124 Protein-tyrosine phosphatase 2C 91.34% 94.42%
CHEMBL4835 P00338 L-lactate dehydrogenase A chain 91.29% 95.34%
CHEMBL284 P27487 Dipeptidyl peptidase IV 90.93% 95.69%
CHEMBL1937 Q92769 Histone deacetylase 2 90.14% 94.75%
CHEMBL230 P35354 Cyclooxygenase-2 89.17% 89.63%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 88.76% 90.71%
CHEMBL2581 P07339 Cathepsin D 88.47% 98.95%
CHEMBL3137262 O60341 LSD1/CoREST complex 87.56% 97.09%
CHEMBL5103 Q969S8 Histone deacetylase 10 87.28% 90.08%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 87.27% 99.23%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 87.09% 94.45%
CHEMBL3012 Q13946 Phosphodiesterase 7A 86.07% 99.29%
CHEMBL3384 Q16512 Protein kinase N1 85.93% 80.71%
CHEMBL3746 P80365 11-beta-hydroxysteroid dehydrogenase 2 85.47% 94.78%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 85.10% 93.03%
CHEMBL2781 P19634 Sodium/hydrogen exchanger 1 84.64% 90.24%
CHEMBL5608 Q16288 NT-3 growth factor receptor 84.50% 95.89%
CHEMBL1293249 Q13887 Kruppel-like factor 5 84.35% 86.33%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 83.91% 93.00%
CHEMBL332 P03956 Matrix metalloproteinase-1 83.78% 94.50%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 83.27% 94.00%
CHEMBL238 Q01959 Dopamine transporter 82.83% 95.88%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 82.52% 96.38%
CHEMBL3351 Q13085 Acetyl-CoA carboxylase 1 82.17% 93.04%
CHEMBL1907601 P11802 Cyclin-dependent kinase 4/cyclin D1 82.01% 98.99%
CHEMBL5697 Q9GZT9 Egl nine homolog 1 81.50% 93.40%
CHEMBL5805 Q9NR97 Toll-like receptor 8 80.50% 96.25%

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 85318732
LOTUS LTS0172858
wikiData Q105244600