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N-[[2-amino-4-(2-amino-1H-imidazol-5-yl)-6-[[(4-bromo-1-methylpyrrole-2-carbonyl)amino]methyl]-4,5,6,7-tetrahydro-1H-benzimidazol-5-yl]methyl]-4,5-dibromo-1H-pyrrole-2-carboxamide

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 9e2672b8-46ce-459d-8545-46be8047d611
Taxonomy Organic acids and derivatives > Carboxylic acids and derivatives > Carboxylic acid derivatives > Carboxylic acid amides > 2-heteroaryl carboxamides
IUPAC Name N-[[2-amino-4-(2-amino-1H-imidazol-5-yl)-6-[[(4-bromo-1-methylpyrrole-2-carbonyl)amino]methyl]-4,5,6,7-tetrahydro-1H-benzimidazol-5-yl]methyl]-4,5-dibromo-1H-pyrrole-2-carboxamide
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C23H25Br3N10O2/c1-36-8-10(24)3-16(36)21(38)29-5-9-2-13-18(35-23(28)33-13)17(15-7-31-22(27)34-15)11(9)6-30-20(37)14-4-12(25)19(26)32-14/h3-4,7-9,11,17,32H,2,5-6H2,1H3,(H,29,38)(H,30,37)(H3,27,31,34)(H3,28,33,35)
InChI Key NOQZFODGPSPCJC-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C23H25Br3N10O2
Molecular Weight 713.20 g/mol
Exact Mass 711.96916 g/mol
Topological Polar Surface Area (TPSA) 188.00 Ų
XlogP 2.40
Atomic LogP (AlogP) 3.03
H-Bond Acceptor 7
H-Bond Donor 7
Rotatable Bonds 7

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of N-[[2-amino-4-(2-amino-1H-imidazol-5-yl)-6-[[(4-bromo-1-methylpyrrole-2-carbonyl)amino]methyl]-4,5,6,7-tetrahydro-1H-benzimidazol-5-yl]methyl]-4,5-dibromo-1H-pyrrole-2-carboxamide

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9728 97.28%
Caco-2 - 0.8616 86.16%
Blood Brain Barrier - 0.5000 50.00%
Human oral bioavailability - 0.5143 51.43%
Subcellular localzation Nucleus 0.4184 41.84%
OATP2B1 inhibitior - 0.8586 85.86%
OATP1B1 inhibitior + 0.8910 89.10%
OATP1B3 inhibitior + 0.9423 94.23%
MATE1 inhibitior - 0.8232 82.32%
OCT2 inhibitior - 0.8000 80.00%
BSEP inhibitior + 0.9266 92.66%
P-glycoprotein inhibitior + 0.7079 70.79%
P-glycoprotein substrate + 0.8279 82.79%
CYP3A4 substrate + 0.6450 64.50%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8636 86.36%
CYP3A4 inhibition - 0.5105 51.05%
CYP2C9 inhibition - 0.6440 64.40%
CYP2C19 inhibition - 0.5475 54.75%
CYP2D6 inhibition - 0.7743 77.43%
CYP1A2 inhibition + 0.6219 62.19%
CYP2C8 inhibition + 0.5840 58.40%
CYP inhibitory promiscuity - 0.6102 61.02%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.7522 75.22%
Carcinogenicity (trinary) Non-required 0.5773 57.73%
Eye corrosion - 0.9864 98.64%
Eye irritation - 0.9512 95.12%
Skin irritation - 0.7696 76.96%
Skin corrosion - 0.9293 92.93%
Ames mutagenesis + 0.6200 62.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7314 73.14%
Micronuclear + 0.9600 96.00%
Hepatotoxicity + 0.6783 67.83%
skin sensitisation - 0.8676 86.76%
Respiratory toxicity + 0.9000 90.00%
Reproductive toxicity + 0.9667 96.67%
Mitochondrial toxicity + 0.9000 90.00%
Nephrotoxicity - 0.9525 95.25%
Acute Oral Toxicity (c) III 0.6187 61.87%
Estrogen receptor binding + 0.6336 63.36%
Androgen receptor binding + 0.7130 71.30%
Thyroid receptor binding + 0.6882 68.82%
Glucocorticoid receptor binding + 0.6099 60.99%
Aromatase binding + 0.6236 62.36%
PPAR gamma + 0.6330 63.30%
Honey bee toxicity - 0.8190 81.90%
Biodegradation - 0.9500 95.00%
Crustacea aquatic toxicity - 0.6400 64.00%
Fish aquatic toxicity + 0.7753 77.53%

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 99.66% 96.09%
CHEMBL230 P35354 Cyclooxygenase-2 96.69% 89.63%
CHEMBL4040 P28482 MAP kinase ERK2 96.45% 83.82%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 92.38% 90.71%
CHEMBL335 P18031 Protein-tyrosine phosphatase 1B 91.51% 95.17%
CHEMBL2581 P07339 Cathepsin D 90.97% 98.95%
CHEMBL241 Q14432 Phosphodiesterase 3A 90.85% 92.94%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 90.22% 94.00%
CHEMBL1937 Q92769 Histone deacetylase 2 90.03% 94.75%
CHEMBL2243 O00519 Anandamide amidohydrolase 89.85% 97.53%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 88.76% 91.11%
CHEMBL1293267 Q9HC97 G-protein coupled receptor 35 88.59% 89.34%
CHEMBL3060 Q9Y345 Glycine transporter 2 87.51% 99.17%
CHEMBL5469 Q14289 Protein tyrosine kinase 2 beta 87.49% 91.03%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 86.62% 99.23%
CHEMBL3976 Q9UHL4 Dipeptidyl peptidase II 86.15% 92.29%
CHEMBL5608 Q16288 NT-3 growth factor receptor 85.65% 95.89%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 84.11% 95.56%
CHEMBL3864 Q06124 Protein-tyrosine phosphatase 2C 84.06% 94.42%
CHEMBL3137262 O60341 LSD1/CoREST complex 83.28% 97.09%
CHEMBL1075162 Q13304 Uracil nucleotide/cysteinyl leukotriene receptor 82.45% 80.33%
CHEMBL5408 Q9UHD2 Serine/threonine-protein kinase TBK1 82.08% 90.48%
CHEMBL2107 P61073 C-X-C chemokine receptor type 4 81.48% 93.10%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 81.10% 85.14%
CHEMBL3430907 Q96GD4 Aurora kinase B/Inner centromere protein 81.00% 97.50%
CHEMBL4208 P20618 Proteasome component C5 80.87% 90.00%

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 73836174
LOTUS LTS0169295
wikiData Q105182718