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N-[[(5R,6S,7S)-2-amino-7-(2-amino-1H-imidazol-5-yl)-6-[[(4-bromo-1-methylpyrrole-2-carbonyl)amino]methyl]-4,5,6,7-tetrahydro-3H-benzimidazol-5-yl]methyl]-5-bromo-1-methylpyrrole-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 025a2416-7edb-4605-a82e-6eaa67dcae84
Taxonomy Organic acids and derivatives > Carboxylic acids and derivatives > Carboxylic acid derivatives > Carboxylic acid amides > 2-heteroaryl carboxamides
IUPAC Name N-[[(5R,6S,7S)-2-amino-7-(2-amino-1H-imidazol-5-yl)-6-[[(4-bromo-1-methylpyrrole-2-carbonyl)amino]methyl]-4,5,6,7-tetrahydro-3H-benzimidazol-5-yl]methyl]-5-bromo-1-methylpyrrole-2-carboxamide
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C24H28Br2N10O2/c1-35-10-12(25)6-17(35)22(38)30-8-13-11(7-29-21(37)16-3-4-18(26)36(16)2)5-14-20(34-24(28)32-14)19(13)15-9-31-23(27)33-15/h3-4,6,9-11,13,19H,5,7-8H2,1-2H3,(H,29,37)(H,30,38)(H3,27,31,33)(H3,28,32,34)/t11-,13-,19-/m0/s1
InChI Key KNUPQIGAGOEZFG-BLWXERESSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C24H28Br2N10O2
Molecular Weight 648.40 g/mol
Exact Mass 648.07430 g/mol
Topological Polar Surface Area (TPSA) 177.00 Ų
XlogP 1.70
Atomic LogP (AlogP) 2.28
H-Bond Acceptor 8
H-Bond Donor 6
Rotatable Bonds 7

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of N-[[(5R,6S,7S)-2-amino-7-(2-amino-1H-imidazol-5-yl)-6-[[(4-bromo-1-methylpyrrole-2-carbonyl)amino]methyl]-4,5,6,7-tetrahydro-3H-benzimidazol-5-yl]methyl]-5-bromo-1-methylpyrrole-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 + 0.9831 98.31%
Caco-2 - 0.8550 85.50%
Blood Brain Barrier + 0.5250 52.50%
Human oral bioavailability - 0.5000 50.00%
Subcellular localzation Mitochondria 0.3870 38.70%
OATP2B1 inhibitior - 0.8562 85.62%
OATP1B1 inhibitior + 0.9033 90.33%
OATP1B3 inhibitior + 0.9418 94.18%
MATE1 inhibitior - 0.8232 82.32%
OCT2 inhibitior - 0.8000 80.00%
BSEP inhibitior + 0.9347 93.47%
P-glycoprotein inhibitior + 0.7317 73.17%
P-glycoprotein substrate + 0.7971 79.71%
CYP3A4 substrate + 0.6338 63.38%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8636 86.36%
CYP3A4 inhibition + 0.5302 53.02%
CYP2C9 inhibition - 0.6372 63.72%
CYP2C19 inhibition - 0.5300 53.00%
CYP2D6 inhibition - 0.8200 82.00%
CYP1A2 inhibition + 0.5810 58.10%
CYP2C8 inhibition + 0.5240 52.40%
CYP inhibitory promiscuity + 0.5186 51.86%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.7522 75.22%
Carcinogenicity (trinary) Non-required 0.5714 57.14%
Eye corrosion - 0.9869 98.69%
Eye irritation - 0.9484 94.84%
Skin irritation - 0.7759 77.59%
Skin corrosion - 0.9313 93.13%
Ames mutagenesis + 0.5900 59.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7507 75.07%
Micronuclear + 0.9600 96.00%
Hepatotoxicity + 0.6408 64.08%
skin sensitisation - 0.8723 87.23%
Respiratory toxicity + 0.9000 90.00%
Reproductive toxicity + 0.9556 95.56%
Mitochondrial toxicity + 0.9000 90.00%
Nephrotoxicity - 0.9562 95.62%
Acute Oral Toxicity (c) III 0.6351 63.51%
Estrogen receptor binding + 0.6629 66.29%
Androgen receptor binding + 0.7520 75.20%
Thyroid receptor binding + 0.7076 70.76%
Glucocorticoid receptor binding + 0.6029 60.29%
Aromatase binding + 0.6387 63.87%
PPAR gamma + 0.6965 69.65%
Honey bee toxicity - 0.8552 85.52%
Biodegradation - 0.9500 95.00%
Crustacea aquatic toxicity - 0.6500 65.00%
Fish aquatic toxicity + 0.7792 77.92%

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 99.62% 96.09%
CHEMBL1937 Q92769 Histone deacetylase 2 97.20% 94.75%
CHEMBL4040 P28482 MAP kinase ERK2 96.32% 83.82%
CHEMBL2581 P07339 Cathepsin D 94.04% 98.95%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 93.79% 90.71%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 91.73% 94.00%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 90.04% 95.56%
CHEMBL230 P35354 Cyclooxygenase-2 89.34% 89.63%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 87.58% 85.14%
CHEMBL5608 Q16288 NT-3 growth factor receptor 87.34% 95.89%
CHEMBL5697 Q9GZT9 Egl nine homolog 1 86.97% 93.40%
CHEMBL3060 Q9Y345 Glycine transporter 2 86.91% 99.17%
CHEMBL335 P18031 Protein-tyrosine phosphatase 1B 86.55% 95.17%
CHEMBL5469 Q14289 Protein tyrosine kinase 2 beta 86.11% 91.03%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 85.94% 91.11%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 85.19% 99.23%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 84.95% 94.45%
CHEMBL4145 Q9UKV0 Histone deacetylase 9 82.53% 85.49%
CHEMBL220 P22303 Acetylcholinesterase 82.18% 94.45%
CHEMBL2535 P11166 Glucose transporter 82.10% 98.75%
CHEMBL2378 P30307 Dual specificity phosphatase Cdc25C 82.00% 96.67%
CHEMBL5408 Q9UHD2 Serine/threonine-protein kinase TBK1 81.08% 90.48%
CHEMBL2563 Q9UQL6 Histone deacetylase 5 80.63% 89.67%
CHEMBL5339 Q5NUL3 G-protein coupled receptor 120 80.60% 95.78%
CHEMBL1806 P11388 DNA topoisomerase II alpha 80.31% 89.00%
CHEMBL3864 Q06124 Protein-tyrosine phosphatase 2C 80.27% 94.42%
CHEMBL3137262 O60341 LSD1/CoREST complex 80.23% 97.09%

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 163195277
LOTUS LTS0161842
wikiData Q105143582