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2-[[(5Z)-2-amino-5-[3-[(4-bromo-1H-pyrrole-2-carbonyl)amino]-2-hydroxypropylidene]imidazol-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 4dd49afd-153b-4444-a14e-1a9205fa80c3
Taxonomy Organic acids and derivatives > Carboxylic acids and derivatives > Carboxylic acid derivatives > Carboxylic acid amides > 2-heteroaryl carboxamides
IUPAC Name 2-[[(5Z)-2-amino-5-[3-[(4-bromo-1H-pyrrole-2-carbonyl)amino]-2-hydroxypropylidene]imidazol-4-yl]amino]ethanesulfonic acid
SMILES (Canonical) C1=C(NC=C1Br)C(=O)NCC(C=C2C(=NC(=N2)N)NCCS(=O)(=O)O)O
SMILES (Isomeric) C1=C(NC=C1Br)C(=O)NCC(/C=C\2/C(=NC(=N2)N)NCCS(=O)(=O)O)O
InChI InChI=1S/C13H17BrN6O5S/c14-7-3-10(17-5-7)12(22)18-6-8(21)4-9-11(20-13(15)19-9)16-1-2-26(23,24)25/h3-5,8,17,21H,1-2,6H2,(H,18,22)(H,23,24,25)(H3,15,16,19,20)/b9-4-
InChI Key NRBHFTJDRVHSST-WTKPLQERSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C13H17BrN6O5S
Molecular Weight 449.28 g/mol
Exact Mass 448.01645 g/mol
Topological Polar Surface Area (TPSA) 191.00 Ų
XlogP -1.40
Atomic LogP (AlogP) -1.04
H-Bond Acceptor 8
H-Bond Donor 6
Rotatable Bonds 7

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 2-[[(5Z)-2-amino-5-[3-[(4-bromo-1H-pyrrole-2-carbonyl)amino]-2-hydroxypropylidene]imidazol-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 + 0.6477 64.77%
Caco-2 - 0.8664 86.64%
Blood Brain Barrier + 0.6000 60.00%
Human oral bioavailability + 0.5857 58.57%
Subcellular localzation Mitochondria 0.4393 43.93%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.9081 90.81%
OATP1B3 inhibitior + 0.9389 93.89%
MATE1 inhibitior - 0.9209 92.09%
OCT2 inhibitior - 0.6000 60.00%
BSEP inhibitior + 0.5947 59.47%
P-glycoprotein inhibitior - 0.7099 70.99%
P-glycoprotein substrate + 0.6628 66.28%
CYP3A4 substrate + 0.5482 54.82%
CYP2C9 substrate + 0.6030 60.30%
CYP2D6 substrate - 0.8556 85.56%
CYP3A4 inhibition - 0.8967 89.67%
CYP2C9 inhibition - 0.7146 71.46%
CYP2C19 inhibition - 0.6640 66.40%
CYP2D6 inhibition - 0.8448 84.48%
CYP1A2 inhibition - 0.6900 69.00%
CYP2C8 inhibition - 0.6779 67.79%
CYP inhibitory promiscuity - 0.8401 84.01%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) + 0.5100 51.00%
Carcinogenicity (trinary) Non-required 0.5573 55.73%
Eye corrosion - 0.9748 97.48%
Eye irritation - 0.9512 95.12%
Skin irritation - 0.7548 75.48%
Skin corrosion - 0.9077 90.77%
Ames mutagenesis - 0.5700 57.00%
Human Ether-a-go-go-Related Gene inhibition - 0.4376 43.76%
Micronuclear + 0.9200 92.00%
Hepatotoxicity - 0.5342 53.42%
skin sensitisation - 0.8160 81.60%
Respiratory toxicity + 0.7444 74.44%
Reproductive toxicity + 0.8444 84.44%
Mitochondrial toxicity + 0.8375 83.75%
Nephrotoxicity - 0.9097 90.97%
Acute Oral Toxicity (c) III 0.5601 56.01%
Estrogen receptor binding - 0.5697 56.97%
Androgen receptor binding - 0.5236 52.36%
Thyroid receptor binding + 0.5741 57.41%
Glucocorticoid receptor binding - 0.5276 52.76%
Aromatase binding - 0.6481 64.81%
PPAR gamma + 0.6195 61.95%
Honey bee toxicity - 0.8138 81.38%
Biodegradation - 0.7500 75.00%
Crustacea aquatic toxicity - 0.7500 75.00%
Fish aquatic toxicity - 0.4799 47.99%

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
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 95.21% 96.09%
CHEMBL2581 P07339 Cathepsin D 93.04% 98.95%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 92.01% 95.56%
CHEMBL3401 O75469 Pregnane X receptor 90.26% 94.73%
CHEMBL1829 O15379 Histone deacetylase 3 90.06% 95.00%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 89.57% 91.11%
CHEMBL4040 P28482 MAP kinase ERK2 88.09% 83.82%
CHEMBL2964 P36507 Dual specificity mitogen-activated protein kinase kinase 2 87.38% 80.00%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 87.14% 94.45%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 86.02% 96.38%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 85.97% 96.00%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 85.48% 96.90%
CHEMBL3959 P16083 Quinone reductase 2 85.28% 89.49%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 84.93% 90.71%
CHEMBL4208 P20618 Proteasome component C5 84.78% 90.00%
CHEMBL2094135 Q96BI3 Gamma-secretase 84.68% 98.05%
CHEMBL255 P29275 Adenosine A2b receptor 84.21% 98.59%
CHEMBL2535 P11166 Glucose transporter 84.05% 98.75%
CHEMBL3230 O95977 Sphingosine 1-phosphate receptor Edg-6 83.55% 94.01%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 83.19% 85.14%
CHEMBL1952 P04818 Thymidylate synthase 83.12% 93.53%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 82.84% 99.23%
CHEMBL3384 Q16512 Protein kinase N1 81.87% 80.71%
CHEMBL3714130 P46095 G-protein coupled receptor 6 81.49% 97.36%
CHEMBL3830 Q2M2I8 Adaptor-associated kinase 80.88% 83.10%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 80.31% 94.00%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 80.07% 93.03%

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 10321466
LOTUS LTS0237488
wikiData Q105184312