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2-[[(4R)-4-[3-[(4,5-dibromo-1-methylpyrrole-2-carbonyl)amino]propyl]-3-ethyl-2-imino-5-oxoimidazolidin-4-yl]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 11bcdfa6-8dc5-4a16-90c8-3bfe6e40a96b
Taxonomy Organic acids and derivatives > Carboxylic acids and derivatives > Carboxylic acid derivatives > Carboxylic acid amides > 2-heteroaryl carboxamides
IUPAC Name 2-[[(4R)-4-[3-[(4,5-dibromo-1-methylpyrrole-2-carbonyl)amino]propyl]-3-ethyl-2-imino-5-oxoimidazolidin-4-yl]amino]ethanesulfonic acid
SMILES (Canonical) CCN1C(=N)NC(=O)C1(CCCNC(=O)C2=CC(=C(N2C)Br)Br)NCCS(=O)(=O)O
SMILES (Isomeric) CCN1C(=N)NC(=O)[C@]1(CCCNC(=O)C2=CC(=C(N2C)Br)Br)NCCS(=O)(=O)O
InChI InChI=1S/C16H24Br2N6O5S/c1-3-24-15(19)22-14(26)16(24,21-7-8-30(27,28)29)5-4-6-20-13(25)11-9-10(17)12(18)23(11)2/h9,21H,3-8H2,1-2H3,(H,20,25)(H2,19,22,26)(H,27,28,29)/t16-/m1/s1
InChI Key XDWMDZGQJUBHGC-MRXNPFEDSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C16H24Br2N6O5S
Molecular Weight 572.30 g/mol
Exact Mass 571.98751 g/mol
Topological Polar Surface Area (TPSA) 165.00 Ų
XlogP -1.20
Atomic LogP (AlogP) 0.62
H-Bond Acceptor 7
H-Bond Donor 5
Rotatable Bonds 10

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 2-[[(4R)-4-[3-[(4,5-dibromo-1-methylpyrrole-2-carbonyl)amino]propyl]-3-ethyl-2-imino-5-oxoimidazolidin-4-yl]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 + 0.7103 71.03%
Caco-2 - 0.8548 85.48%
Blood Brain Barrier - 0.6500 65.00%
Human oral bioavailability + 0.6143 61.43%
Subcellular localzation Mitochondria 0.4078 40.78%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.9078 90.78%
OATP1B3 inhibitior + 0.9362 93.62%
MATE1 inhibitior - 0.6400 64.00%
OCT2 inhibitior - 0.5000 50.00%
BSEP inhibitior + 0.5673 56.73%
P-glycoprotein inhibitior - 0.6014 60.14%
P-glycoprotein substrate + 0.7423 74.23%
CYP3A4 substrate + 0.6026 60.26%
CYP2C9 substrate - 0.7850 78.50%
CYP2D6 substrate - 0.8742 87.42%
CYP3A4 inhibition - 0.9174 91.74%
CYP2C9 inhibition - 0.7381 73.81%
CYP2C19 inhibition - 0.6928 69.28%
CYP2D6 inhibition - 0.8409 84.09%
CYP1A2 inhibition - 0.7465 74.65%
CYP2C8 inhibition - 0.6916 69.16%
CYP inhibitory promiscuity - 0.9502 95.02%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) + 0.5200 52.00%
Carcinogenicity (trinary) Non-required 0.5840 58.40%
Eye corrosion - 0.9758 97.58%
Eye irritation - 0.9727 97.27%
Skin irritation - 0.7554 75.54%
Skin corrosion - 0.9092 90.92%
Ames mutagenesis - 0.5300 53.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7524 75.24%
Micronuclear + 0.9500 95.00%
Hepatotoxicity + 0.7052 70.52%
skin sensitisation - 0.8205 82.05%
Respiratory toxicity + 0.6333 63.33%
Reproductive toxicity + 0.7667 76.67%
Mitochondrial toxicity + 0.5625 56.25%
Nephrotoxicity - 0.9391 93.91%
Acute Oral Toxicity (c) III 0.5594 55.94%
Estrogen receptor binding + 0.6165 61.65%
Androgen receptor binding + 0.7055 70.55%
Thyroid receptor binding + 0.7015 70.15%
Glucocorticoid receptor binding + 0.5519 55.19%
Aromatase binding + 0.5541 55.41%
PPAR gamma - 0.4836 48.36%
Honey bee toxicity - 0.8333 83.33%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity - 0.5700 57.00%
Fish aquatic toxicity + 0.8009 80.09%

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 99.37% 83.82%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.18% 96.09%
CHEMBL2581 P07339 Cathepsin D 98.06% 98.95%
CHEMBL255 P29275 Adenosine A2b receptor 97.86% 98.59%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 94.26% 95.56%
CHEMBL3401 O75469 Pregnane X receptor 93.22% 94.73%
CHEMBL2179 P04062 Beta-glucocerebrosidase 92.70% 85.31%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 90.04% 91.11%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 87.77% 96.90%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 87.27% 90.71%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 86.96% 94.00%
CHEMBL4789 P35218 Carbonic anhydrase VA 86.93% 96.26%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 86.89% 96.00%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 86.74% 96.38%
CHEMBL226 P30542 Adenosine A1 receptor 85.81% 95.93%
CHEMBL261 P00915 Carbonic anhydrase I 85.77% 96.76%
CHEMBL279 P35968 Vascular endothelial growth factor receptor 2 85.74% 95.52%
CHEMBL1952 P04818 Thymidylate synthase 83.30% 93.53%
CHEMBL1936 P10721 Stem cell growth factor receptor 83.27% 84.17%
CHEMBL2146302 O94925 Glutaminase kidney isoform, mitochondrial 82.96% 100.00%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 82.83% 91.24%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 82.40% 99.23%
CHEMBL1937 Q92769 Histone deacetylase 2 82.15% 94.75%
CHEMBL3430907 Q96GD4 Aurora kinase B/Inner centromere protein 81.66% 97.50%
CHEMBL3476 O15111 Inhibitor of nuclear factor kappa B kinase alpha subunit 81.57% 95.83%
CHEMBL3864 Q06124 Protein-tyrosine phosphatase 2C 80.90% 94.42%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 80.77% 93.03%
CHEMBL4208 P20618 Proteasome component C5 80.77% 90.00%
CHEMBL2964 P36507 Dual specificity mitogen-activated protein kinase kinase 2 80.39% 80.00%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 80.06% 96.77%

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 163037844
LOTUS LTS0032525
wikiData Q105326100