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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]-4-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 570b5c2c-0486-4fbc-93f0-43ff566f3222
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]-4-bromo-1-methylpyrrole-2-carboxamide
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C24H28Br2N10O2/c1-35-9-12(25)4-17(35)21(37)29-6-11-3-15-20(34-24(28)32-15)19(16-8-31-23(27)33-16)14(11)7-30-22(38)18-5-13(26)10-36(18)2/h4-5,8-11,14,19H,3,6-7H2,1-2H3,(H,29,37)(H,30,38)(H3,27,31,33)(H3,28,32,34)/t11-,14-,19-/m0/s1
InChI Key GCEXTMOWYCJINA-KLRAXDNASA-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 1.40
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]-4-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 - 0.8505 85.05%
Blood Brain Barrier + 0.5250 52.50%
Human oral bioavailability + 0.5143 51.43%
Subcellular localzation Mitochondria 0.3870 38.70%
OATP2B1 inhibitior - 0.8565 85.65%
OATP1B1 inhibitior + 0.9116 91.16%
OATP1B3 inhibitior + 0.9418 94.18%
MATE1 inhibitior - 0.8232 82.32%
OCT2 inhibitior - 0.8000 80.00%
BSEP inhibitior + 0.9388 93.88%
P-glycoprotein inhibitior + 0.7236 72.36%
P-glycoprotein substrate + 0.7953 79.53%
CYP3A4 substrate + 0.5881 58.81%
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 - 0.6053 60.53%
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 - 0.9485 94.85%
Skin irritation - 0.7759 77.59%
Skin corrosion - 0.9313 93.13%
Ames mutagenesis + 0.5700 57.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7298 72.98%
Micronuclear + 0.9600 96.00%
Hepatotoxicity + 0.6783 67.83%
skin sensitisation - 0.8723 87.23%
Respiratory toxicity + 0.9222 92.22%
Reproductive toxicity + 0.9556 95.56%
Mitochondrial toxicity + 0.9000 90.00%
Nephrotoxicity - 0.9391 93.91%
Acute Oral Toxicity (c) III 0.6351 63.51%
Estrogen receptor binding + 0.6558 65.58%
Androgen receptor binding + 0.7555 75.55%
Thyroid receptor binding + 0.7074 70.74%
Glucocorticoid receptor binding + 0.6041 60.41%
Aromatase binding + 0.6473 64.73%
PPAR gamma + 0.7030 70.30%
Honey bee toxicity - 0.8682 86.82%
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 99.56% 96.09%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 93.68% 90.71%
CHEMBL2581 P07339 Cathepsin D 91.55% 98.95%
CHEMBL335 P18031 Protein-tyrosine phosphatase 1B 90.58% 95.17%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 90.37% 94.00%
CHEMBL230 P35354 Cyclooxygenase-2 89.71% 89.63%
CHEMBL3976 Q9UHL4 Dipeptidyl peptidase II 87.15% 92.29%
CHEMBL3060 Q9Y345 Glycine transporter 2 86.99% 99.17%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 86.70% 91.11%
CHEMBL1293267 Q9HC97 G-protein coupled receptor 35 86.60% 89.34%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 86.09% 99.23%
CHEMBL4040 P28482 MAP kinase ERK2 85.49% 83.82%
CHEMBL5469 Q14289 Protein tyrosine kinase 2 beta 85.21% 91.03%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 85.20% 95.56%
CHEMBL1937 Q92769 Histone deacetylase 2 84.83% 94.75%
CHEMBL241 Q14432 Phosphodiesterase 3A 84.19% 92.94%
CHEMBL3864 Q06124 Protein-tyrosine phosphatase 2C 84.04% 94.42%
CHEMBL5608 Q16288 NT-3 growth factor receptor 83.84% 95.89%
CHEMBL2243 O00519 Anandamide amidohydrolase 83.60% 97.53%
CHEMBL3137262 O60341 LSD1/CoREST complex 83.00% 97.09%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 82.52% 85.14%
CHEMBL2107 P61073 C-X-C chemokine receptor type 4 81.05% 93.10%
CHEMBL1075162 Q13304 Uracil nucleotide/cysteinyl leukotriene receptor 80.73% 80.33%
CHEMBL4657 Q6V1X1 Dipeptidyl peptidase VIII 80.09% 97.21%

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 163188009
LOTUS LTS0168001
wikiData Q105006256