PlantaeDB Logo
Login Sign-up

N-[[2-amino-7-(2-amino-1H-imidazol-5-yl)-6-[[(4,5-dibromo-1H-pyrrole-2-carbonyl)amino]methyl]-4,5,6,7-tetrahydro-3H-benzimidazol-5-yl]methyl]-4,5-dibromo-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

Top
Internal ID 1f80b1fa-17fc-4120-aba3-768f11402c8e
Taxonomy Organic acids and derivatives > Carboxylic acids and derivatives > Carboxylic acid derivatives > Carboxylic acid amides > 2-heteroaryl carboxamides
IUPAC Name N-[[2-amino-7-(2-amino-1H-imidazol-5-yl)-6-[[(4,5-dibromo-1H-pyrrole-2-carbonyl)amino]methyl]-4,5,6,7-tetrahydro-3H-benzimidazol-5-yl]methyl]-4,5-dibromo-1-methylpyrrole-2-carboxamide
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C23H24Br4N10O2/c1-37-15(4-11(25)19(37)27)21(39)30-5-8-2-12-17(36-23(29)34-12)16(14-7-32-22(28)35-14)9(8)6-31-20(38)13-3-10(24)18(26)33-13/h3-4,7-9,16,33H,2,5-6H2,1H3,(H,30,39)(H,31,38)(H3,28,32,35)(H3,29,34,36)
InChI Key XCRVUTLUFPONOI-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

Top
Molecular Formula C23H24Br4N10O2
Molecular Weight 792.10 g/mol
Exact Mass 791.87762 g/mol
Topological Polar Surface Area (TPSA) 188.00 Ų
XlogP 3.40
Atomic LogP (AlogP) 3.79
H-Bond Acceptor 7
H-Bond Donor 7
Rotatable Bonds 7

Synonyms

Top
There are no found synonyms.

2D Structure

Top
2D Structure of N-[[2-amino-7-(2-amino-1H-imidazol-5-yl)-6-[[(4,5-dibromo-1H-pyrrole-2-carbonyl)amino]methyl]-4,5,6,7-tetrahydro-3H-benzimidazol-5-yl]methyl]-4,5-dibromo-1-methylpyrrole-2-carboxamide

3D Structure

Top

ADMET Properties (via admetSAR 2)

Top
Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9728 97.28%
Caco-2 - 0.8742 87.42%
Blood Brain Barrier - 0.5000 50.00%
Human oral bioavailability - 0.5143 51.43%
Subcellular localzation Nucleus 0.4184 41.84%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8936 89.36%
OATP1B3 inhibitior + 0.9423 94.23%
MATE1 inhibitior - 0.8232 82.32%
OCT2 inhibitior - 0.8000 80.00%
BSEP inhibitior + 0.9160 91.60%
P-glycoprotein inhibitior + 0.6773 67.73%
P-glycoprotein substrate + 0.8115 81.15%
CYP3A4 substrate + 0.6542 65.42%
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 + 0.6452 64.52%
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 - 0.9453 94.53%
Skin irritation - 0.7696 76.96%
Skin corrosion - 0.9293 92.93%
Ames mutagenesis + 0.5900 59.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7253 72.53%
Micronuclear + 0.9600 96.00%
Hepatotoxicity + 0.7408 74.08%
skin sensitisation - 0.8676 86.76%
Respiratory toxicity + 0.8556 85.56%
Reproductive toxicity + 0.9667 96.67%
Mitochondrial toxicity + 0.9000 90.00%
Nephrotoxicity - 0.9108 91.08%
Acute Oral Toxicity (c) III 0.6187 61.87%
Estrogen receptor binding + 0.6317 63.17%
Androgen receptor binding + 0.6922 69.22%
Thyroid receptor binding + 0.6670 66.70%
Glucocorticoid receptor binding + 0.5978 59.78%
Aromatase binding + 0.6482 64.82%
PPAR gamma + 0.6475 64.75%
Honey bee toxicity - 0.8044 80.44%
Biodegradation - 0.9500 95.00%
Crustacea aquatic toxicity - 0.6500 65.00%
Fish aquatic toxicity + 0.7753 77.53%

Targets

Top

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
CHEMBL4040 P28482 MAP kinase ERK2 99.72% 83.82%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 99.50% 96.09%
CHEMBL335 P18031 Protein-tyrosine phosphatase 1B 94.84% 95.17%
CHEMBL230 P35354 Cyclooxygenase-2 94.15% 89.63%
CHEMBL2243 O00519 Anandamide amidohydrolase 92.04% 97.53%
CHEMBL2581 P07339 Cathepsin D 91.88% 98.95%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 91.68% 90.71%
CHEMBL1937 Q92769 Histone deacetylase 2 91.13% 94.75%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 91.06% 91.11%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 89.13% 94.00%
CHEMBL1293267 Q9HC97 G-protein coupled receptor 35 88.80% 89.34%
CHEMBL3060 Q9Y345 Glycine transporter 2 87.40% 99.17%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 87.05% 99.23%
CHEMBL3864 Q06124 Protein-tyrosine phosphatase 2C 87.04% 94.42%
CHEMBL241 Q14432 Phosphodiesterase 3A 85.25% 92.94%
CHEMBL2535 P11166 Glucose transporter 84.09% 98.75%
CHEMBL5408 Q9UHD2 Serine/threonine-protein kinase TBK1 83.93% 90.48%
CHEMBL5469 Q14289 Protein tyrosine kinase 2 beta 83.63% 91.03%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 82.96% 85.14%
CHEMBL255 P29275 Adenosine A2b receptor 82.76% 98.59%
CHEMBL3310 Q96DB2 Histone deacetylase 11 82.14% 88.56%
CHEMBL1075162 Q13304 Uracil nucleotide/cysteinyl leukotriene receptor 82.11% 80.33%
CHEMBL4208 P20618 Proteasome component C5 81.85% 90.00%
CHEMBL325 Q13547 Histone deacetylase 1 81.28% 95.92%
CHEMBL3401 O75469 Pregnane X receptor 81.02% 94.73%
CHEMBL5608 Q16288 NT-3 growth factor receptor 80.99% 95.89%
CHEMBL221 P23219 Cyclooxygenase-1 80.95% 90.17%
CHEMBL5103 Q969S8 Histone deacetylase 10 80.42% 90.08%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 80.33% 99.15%
CHEMBL3230 O95977 Sphingosine 1-phosphate receptor Edg-6 80.18% 94.01%

Plants that contains it

Top
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

Top
PubChem 73836176
LOTUS LTS0208425
wikiData Q105325380