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4,5-dibromo-N-[(2,3'-diamino-7',8'-dibromo-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 5d4bb949-8320-40d3-930d-f73a12a36793
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',8'-dibromo-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) C1C2C(C(C3(C2C45N1C(=O)C6=C(C4N=C(N5)N)C(=C(N6)Br)Br)C(N=C(N3)N)O)Cl)CNC(=O)C7=CC(=C(N7)Br)Br
SMILES (Isomeric) C1C2C(C(C3(C2C45N1C(=O)C6=C(C4N=C(N5)N)C(=C(N6)Br)Br)C(N=C(N3)N)O)Cl)CNC(=O)C7=CC(=C(N7)Br)Br
InChI InChI=1S/C22H21Br4ClN10O3/c23-6-1-7(31-14(6)25)16(38)30-2-4-5-3-37-17(39)10-8(9(24)15(26)32-10)13-22(37,36-19(28)33-13)11(5)21(12(4)27)18(40)34-20(29)35-21/h1,4-5,11-13,18,31-32,40H,2-3H2,(H,30,38)(H3,28,33,36)(H3,29,34,35)
InChI Key LGZDEGUJXJWYMR-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C22H21Br4ClN10O3
Molecular Weight 828.50 g/mol
Exact Mass 827.81791 g/mol
Topological Polar Surface Area (TPSA) 202.00 Ų
XlogP 0.90
Atomic LogP (AlogP) 1.39
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',8'-dibromo-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 - 0.8399 83.99%
Blood Brain Barrier - 0.6250 62.50%
Human oral bioavailability - 0.5000 50.00%
Subcellular localzation Lysosomes 0.4159 41.59%
OATP2B1 inhibitior - 0.8567 85.67%
OATP1B1 inhibitior + 0.8813 88.13%
OATP1B3 inhibitior + 0.9415 94.15%
MATE1 inhibitior - 0.6609 66.09%
OCT2 inhibitior - 0.9000 90.00%
BSEP inhibitior + 0.8382 83.82%
P-glycoprotein inhibitior + 0.6238 62.38%
P-glycoprotein substrate + 0.8099 80.99%
CYP3A4 substrate + 0.6952 69.52%
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 + 0.5828 58.28%
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 - 0.9376 93.76%
Skin irritation - 0.7500 75.00%
Skin corrosion - 0.9259 92.59%
Ames mutagenesis + 0.5700 57.00%
Human Ether-a-go-go-Related Gene inhibition + 0.6706 67.06%
Micronuclear + 0.9200 92.00%
Hepatotoxicity + 0.5024 50.24%
skin sensitisation - 0.8141 81.41%
Respiratory toxicity + 0.8111 81.11%
Reproductive toxicity + 0.9111 91.11%
Mitochondrial toxicity + 0.9250 92.50%
Nephrotoxicity - 0.8244 82.44%
Acute Oral Toxicity (c) III 0.5284 52.84%
Estrogen receptor binding + 0.6763 67.63%
Androgen receptor binding + 0.7690 76.90%
Thyroid receptor binding + 0.5756 57.56%
Glucocorticoid receptor binding + 0.5449 54.49%
Aromatase binding + 0.6589 65.89%
PPAR gamma + 0.6550 65.50%
Honey bee toxicity - 0.7233 72.33%
Biodegradation - 0.8250 82.50%
Crustacea aquatic toxicity + 0.5200 52.00%
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
CHEMBL4040 P28482 MAP kinase ERK2 98.76% 83.82%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 98.05% 94.45%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.69% 96.09%
CHEMBL1293267 Q9HC97 G-protein coupled receptor 35 96.63% 89.34%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 96.49% 91.11%
CHEMBL221 P23219 Cyclooxygenase-1 92.54% 90.17%
CHEMBL3310 Q96DB2 Histone deacetylase 11 90.67% 88.56%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 90.06% 93.00%
CHEMBL3137262 O60341 LSD1/CoREST complex 88.04% 97.09%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 87.73% 96.90%
CHEMBL1163125 O60885 Bromodomain-containing protein 4 87.29% 97.31%
CHEMBL5103 Q969S8 Histone deacetylase 10 87.12% 90.08%
CHEMBL1937 Q92769 Histone deacetylase 2 86.34% 94.75%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 85.76% 90.71%
CHEMBL1075162 Q13304 Uracil nucleotide/cysteinyl leukotriene receptor 85.17% 80.33%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 84.82% 94.00%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 84.37% 95.56%
CHEMBL2563 Q9UQL6 Histone deacetylase 5 83.92% 89.67%
CHEMBL253 P34972 Cannabinoid CB2 receptor 83.37% 97.25%
CHEMBL3230 O95977 Sphingosine 1-phosphate receptor Edg-6 82.95% 94.01%
CHEMBL2581 P07339 Cathepsin D 81.91% 98.95%
CHEMBL238 Q01959 Dopamine transporter 81.84% 95.88%
CHEMBL1865 Q9UBN7 Histone deacetylase 6 81.75% 97.03%
CHEMBL3864 Q06124 Protein-tyrosine phosphatase 2C 81.61% 94.42%
CHEMBL3976 Q9UHL4 Dipeptidyl peptidase II 81.30% 92.29%
CHEMBL2326 P43166 Carbonic anhydrase VII 81.27% 97.39%
CHEMBL1293277 O15118 Niemann-Pick C1 protein 80.49% 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 162898847
LOTUS LTS0193570
wikiData Q105151641