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2-[[(4R)-2-amino-4-[2-amino-4-[(E)-3-[(4,5-dibromo-1H-pyrrole-2-carbonyl)amino]prop-1-enyl]-1H-imidazol-5-yl]-4-[(E)-3-[(4,5-dibromo-1H-pyrrole-2-carbonyl)amino]prop-1-enyl]-1H-imidazol-5-ylidene]amino]ethanesulfonic acid

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 f2571d6c-9fe7-4209-b4ab-67f330459c03
Taxonomy Organic acids and derivatives > Carboxylic acids and derivatives > Carboxylic acid derivatives > Carboxylic acid amides > 2-heteroaryl carboxamides
IUPAC Name 2-[[(4R)-2-amino-4-[2-amino-4-[(E)-3-[(4,5-dibromo-1H-pyrrole-2-carbonyl)amino]prop-1-enyl]-1H-imidazol-5-yl]-4-[(E)-3-[(4,5-dibromo-1H-pyrrole-2-carbonyl)amino]prop-1-enyl]-1H-imidazol-5-ylidene]amino]ethanesulfonic acid
SMILES (Canonical) C1=C(NC(=C1Br)Br)C(=O)NCC=CC2=C(NC(=N2)N)C3(C(=NCCS(=O)(=O)O)NC(=N3)N)C=CCNC(=O)C4=CC(=C(N4)Br)Br
SMILES (Isomeric) C1=C(NC(=C1Br)Br)C(=O)NC/C=C/C2=C(NC(=N2)N)[C@@]3(C(=NCCS(=O)(=O)O)NC(=N3)N)/C=C/CNC(=O)C4=CC(=C(N4)Br)Br
InChI InChI=1S/C24H25Br4N11O5S/c25-11-9-14(34-17(11)27)19(40)31-5-1-3-13-16(37-22(29)36-13)24(21(38-23(30)39-24)33-7-8-45(42,43)44)4-2-6-32-20(41)15-10-12(26)18(28)35-15/h1-4,9-10,34-35H,5-8H2,(H,31,40)(H,32,41)(H3,29,36,37)(H,42,43,44)(H3,30,33,38,39)/b3-1+,4-2+/t24-/m1/s1
InChI Key YKINYXUSZLKEHU-LNCKGOFISA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C24H25Br4N11O5S
Molecular Weight 899.20 g/mol
Exact Mass 898.84534 g/mol
Topological Polar Surface Area (TPSA) 270.00 Ų
XlogP 1.60
Atomic LogP (AlogP) 2.53
H-Bond Acceptor 9
H-Bond Donor 9
Rotatable Bonds 12

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 2-[[(4R)-2-amino-4-[2-amino-4-[(E)-3-[(4,5-dibromo-1H-pyrrole-2-carbonyl)amino]prop-1-enyl]-1H-imidazol-5-yl]-4-[(E)-3-[(4,5-dibromo-1H-pyrrole-2-carbonyl)amino]prop-1-enyl]-1H-imidazol-5-ylidene]amino]ethanesulfonic acid

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.5881 58.81%
Caco-2 - 0.8803 88.03%
Blood Brain Barrier + 0.6250 62.50%
Human oral bioavailability - 0.5000 50.00%
Subcellular localzation Mitochondria 0.4535 45.35%
OATP2B1 inhibitior - 0.7110 71.10%
OATP1B1 inhibitior + 0.8859 88.59%
OATP1B3 inhibitior + 0.9386 93.86%
MATE1 inhibitior - 0.7409 74.09%
OCT2 inhibitior - 0.6561 65.61%
BSEP inhibitior + 0.8884 88.84%
P-glycoprotein inhibitior + 0.7649 76.49%
P-glycoprotein substrate + 0.6800 68.00%
CYP3A4 substrate + 0.6547 65.47%
CYP2C9 substrate - 0.8059 80.59%
CYP2D6 substrate - 0.8657 86.57%
CYP3A4 inhibition - 0.8170 81.70%
CYP2C9 inhibition - 0.7197 71.97%
CYP2C19 inhibition - 0.6685 66.85%
CYP2D6 inhibition - 0.8355 83.55%
CYP1A2 inhibition - 0.6849 68.49%
CYP2C8 inhibition + 0.6135 61.35%
CYP inhibitory promiscuity - 0.8814 88.14%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.5300 53.00%
Carcinogenicity (trinary) Non-required 0.5715 57.15%
Eye corrosion - 0.9751 97.51%
Eye irritation - 0.9178 91.78%
Skin irritation - 0.7556 75.56%
Skin corrosion - 0.9099 90.99%
Ames mutagenesis + 0.5100 51.00%
Human Ether-a-go-go-Related Gene inhibition - 0.5401 54.01%
Micronuclear + 0.9200 92.00%
Hepatotoxicity + 0.5375 53.75%
skin sensitisation - 0.8139 81.39%
Respiratory toxicity + 0.6444 64.44%
Reproductive toxicity + 0.8333 83.33%
Mitochondrial toxicity + 0.8250 82.50%
Nephrotoxicity - 0.7143 71.43%
Acute Oral Toxicity (c) III 0.5654 56.54%
Estrogen receptor binding + 0.7160 71.60%
Androgen receptor binding + 0.6068 60.68%
Thyroid receptor binding + 0.6428 64.28%
Glucocorticoid receptor binding + 0.5892 58.92%
Aromatase binding + 0.6387 63.87%
PPAR gamma + 0.6789 67.89%
Honey bee toxicity - 0.7359 73.59%
Biodegradation - 0.8500 85.00%
Crustacea aquatic toxicity + 0.5400 54.00%
Fish aquatic toxicity + 0.7819 78.19%

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 99.61% 83.82%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 97.00% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.78% 96.09%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 96.41% 96.38%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 96.00% 96.00%
CHEMBL1952 P04818 Thymidylate synthase 94.40% 93.53%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 92.60% 95.56%
CHEMBL3976 Q9UHL4 Dipeptidyl peptidase II 92.25% 92.29%
CHEMBL2179 P04062 Beta-glucocerebrosidase 90.59% 85.31%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 89.64% 94.45%
CHEMBL284 P27487 Dipeptidyl peptidase IV 88.73% 95.69%
CHEMBL1937 Q92769 Histone deacetylase 2 87.86% 94.75%
CHEMBL3401 O75469 Pregnane X receptor 87.01% 94.73%
CHEMBL226 P30542 Adenosine A1 receptor 86.79% 95.93%
CHEMBL2563 Q9UQL6 Histone deacetylase 5 86.60% 89.67%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 86.05% 96.90%
CHEMBL1829 O15379 Histone deacetylase 3 85.79% 95.00%
CHEMBL3230 O95977 Sphingosine 1-phosphate receptor Edg-6 85.01% 94.01%
CHEMBL308 P06493 Cyclin-dependent kinase 1 82.36% 91.73%
CHEMBL1907598 P05106 Integrin alpha-V/beta-3 81.42% 95.71%
CHEMBL1293277 O15118 Niemann-Pick C1 protein 81.14% 81.11%
CHEMBL255 P29275 Adenosine A2b receptor 80.98% 98.59%
CHEMBL221 P23219 Cyclooxygenase-1 80.41% 90.17%
CHEMBL4073 P09237 Matrix metalloproteinase 7 80.39% 97.56%
CHEMBL3864 Q06124 Protein-tyrosine phosphatase 2C 80.09% 94.42%

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 162862370
LOTUS LTS0002754
wikiData Q105349709