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4,5-dibromo-N-[(2,3'-diamino-7'-bromo-16'-chloro-4-hydroxy-11'-oxospiro[1,4-dihydroimidazole-5,17'-2,4,9,12-tetrazapentacyclo[10.6.0.01,5.06,10.014,18]octadeca-3,6(10),7-triene]-15'-yl)methyl]-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 eec7b8bf-71a7-491e-8561-fc2ffe79bf0b
Taxonomy Organic acids and derivatives > Carboxylic acids and derivatives > Carboxylic acid derivatives > Carboxylic acid amides > 2-heteroaryl carboxamides
IUPAC Name 4,5-dibromo-N-[(2,3'-diamino-7'-bromo-16'-chloro-4-hydroxy-11'-oxospiro[1,4-dihydroimidazole-5,17'-2,4,9,12-tetrazapentacyclo[10.6.0.01,5.06,10.014,18]octadeca-3,6(10),7-triene]-15'-yl)methyl]-1H-pyrrole-2-carboxamide
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C22H22Br3ClN10O3/c23-7-1-9(31-15(7)25)16(37)30-2-5-6-4-36-17(38)11-10(8(24)3-29-11)14-22(36,35-19(27)32-14)12(6)21(13(5)26)18(39)33-20(28)34-21/h1,3,5-6,12-14,18,29,31,39H,2,4H2,(H,30,37)(H3,27,32,35)(H3,28,33,34)
InChI Key RLCUPKWYGILPPP-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C22H22Br3ClN10O3
Molecular Weight 749.60 g/mol
Exact Mass 747.90945 g/mol
Topological Polar Surface Area (TPSA) 202.00 Ų
XlogP -0.10
Atomic LogP (AlogP) 0.63
H-Bond Acceptor 9
H-Bond Donor 8
Rotatable Bonds 3

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 4,5-dibromo-N-[(2,3'-diamino-7'-bromo-16'-chloro-4-hydroxy-11'-oxospiro[1,4-dihydroimidazole-5,17'-2,4,9,12-tetrazapentacyclo[10.6.0.01,5.06,10.014,18]octadeca-3,6(10),7-triene]-15'-yl)methyl]-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 + 0.8777 87.77%
Caco-2 - 0.8387 83.87%
Blood Brain Barrier - 0.6250 62.50%
Human oral bioavailability + 0.5286 52.86%
Subcellular localzation Lysosomes 0.4159 41.59%
OATP2B1 inhibitior - 0.8571 85.71%
OATP1B1 inhibitior + 0.8830 88.30%
OATP1B3 inhibitior + 0.9415 94.15%
MATE1 inhibitior - 0.6609 66.09%
OCT2 inhibitior - 0.9000 90.00%
BSEP inhibitior + 0.8720 87.20%
P-glycoprotein inhibitior + 0.6221 62.21%
P-glycoprotein substrate + 0.8075 80.75%
CYP3A4 substrate + 0.6920 69.20%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8489 84.89%
CYP3A4 inhibition - 0.9131 91.31%
CYP2C9 inhibition - 0.7809 78.09%
CYP2C19 inhibition - 0.7481 74.81%
CYP2D6 inhibition - 0.8383 83.83%
CYP1A2 inhibition - 0.7034 70.34%
CYP2C8 inhibition + 0.5617 56.17%
CYP inhibitory promiscuity - 0.9599 95.99%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.7761 77.61%
Carcinogenicity (trinary) Non-required 0.5809 58.09%
Eye corrosion - 0.9834 98.34%
Eye irritation - 0.9445 94.45%
Skin irritation - 0.7500 75.00%
Skin corrosion - 0.9259 92.59%
Ames mutagenesis + 0.5930 59.30%
Human Ether-a-go-go-Related Gene inhibition + 0.6707 67.07%
Micronuclear + 0.9200 92.00%
Hepatotoxicity + 0.5375 53.75%
skin sensitisation - 0.8141 81.41%
Respiratory toxicity + 0.8222 82.22%
Reproductive toxicity + 0.9111 91.11%
Mitochondrial toxicity + 0.9250 92.50%
Nephrotoxicity - 0.8539 85.39%
Acute Oral Toxicity (c) III 0.5284 52.84%
Estrogen receptor binding + 0.6640 66.40%
Androgen receptor binding + 0.7610 76.10%
Thyroid receptor binding + 0.5830 58.30%
Glucocorticoid receptor binding + 0.5527 55.27%
Aromatase binding + 0.6788 67.88%
PPAR gamma + 0.6455 64.55%
Honey bee toxicity - 0.7287 72.87%
Biodegradation - 0.8750 87.50%
Crustacea aquatic toxicity + 0.5100 51.00%
Fish aquatic toxicity + 0.7182 71.82%

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
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 98.68% 94.45%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.47% 96.09%
CHEMBL1293267 Q9HC97 G-protein coupled receptor 35 96.66% 89.34%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 96.21% 91.11%
CHEMBL4040 P28482 MAP kinase ERK2 94.48% 83.82%
CHEMBL3310 Q96DB2 Histone deacetylase 11 92.97% 88.56%
CHEMBL1937 Q92769 Histone deacetylase 2 90.26% 94.75%
CHEMBL332 P03956 Matrix metalloproteinase-1 89.79% 94.50%
CHEMBL5103 Q969S8 Histone deacetylase 10 89.44% 90.08%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 88.97% 96.90%
CHEMBL1163125 O60885 Bromodomain-containing protein 4 88.24% 97.31%
CHEMBL221 P23219 Cyclooxygenase-1 88.01% 90.17%
CHEMBL2563 Q9UQL6 Histone deacetylase 5 87.99% 89.67%
CHEMBL1829 O15379 Histone deacetylase 3 87.25% 95.00%
CHEMBL3137262 O60341 LSD1/CoREST complex 86.45% 97.09%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 86.00% 93.00%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 85.87% 94.00%
CHEMBL253 P34972 Cannabinoid CB2 receptor 85.04% 97.25%
CHEMBL2326 P43166 Carbonic anhydrase VII 84.76% 97.39%
CHEMBL1865 Q9UBN7 Histone deacetylase 6 84.70% 97.03%
CHEMBL2581 P07339 Cathepsin D 84.50% 98.95%
CHEMBL2094127 P06493 Cyclin-dependent kinase 1/cyclin B 83.41% 96.00%
CHEMBL213 P08588 Beta-1 adrenergic receptor 83.00% 95.56%
CHEMBL1806 P11388 DNA topoisomerase II alpha 82.60% 89.00%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 81.85% 90.71%
CHEMBL255 P29275 Adenosine A2b receptor 81.61% 98.59%
CHEMBL3230 O95977 Sphingosine 1-phosphate receptor Edg-6 81.38% 94.01%
CHEMBL1293277 O15118 Niemann-Pick C1 protein 80.65% 81.11%

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 162871179
LOTUS LTS0129916
wikiData Q105239810