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N-[[(3aS,5S,6aR)-3a-hydroxy-2-oxo-3,5,6,6a-tetrahydro-1H-furo[2,3-d]imidazol-5-yl]methyl]-4-bromo-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 42447e81-1e5d-4545-8e69-919421d3c78c
Taxonomy Organic acids and derivatives > Carboxylic acids and derivatives > Carboxylic acid derivatives > Carboxylic acid amides > 2-heteroaryl carboxamides
IUPAC Name N-[[(3aS,5S,6aR)-3a-hydroxy-2-oxo-3,5,6,6a-tetrahydro-1H-furo[2,3-d]imidazol-5-yl]methyl]-4-bromo-1H-pyrrole-2-carboxamide
SMILES (Canonical) C1C(OC2(C1NC(=O)N2)O)CNC(=O)C3=CC(=CN3)Br
SMILES (Isomeric) C1[C@H](O[C@]2([C@@H]1NC(=O)N2)O)CNC(=O)C3=CC(=CN3)Br
InChI InChI=1S/C11H13BrN4O4/c12-5-1-7(13-3-5)9(17)14-4-6-2-8-11(19,20-6)16-10(18)15-8/h1,3,6,8,13,19H,2,4H2,(H,14,17)(H2,15,16,18)/t6-,8+,11-/m0/s1
InChI Key UHZGTYRRJQXCQU-QXHCQDJKSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C11H13BrN4O4
Molecular Weight 345.15 g/mol
Exact Mass 344.01202 g/mol
Topological Polar Surface Area (TPSA) 116.00 Ų
XlogP -0.60
Atomic LogP (AlogP) -0.38
H-Bond Acceptor 4
H-Bond Donor 5
Rotatable Bonds 3

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of N-[[(3aS,5S,6aR)-3a-hydroxy-2-oxo-3,5,6,6a-tetrahydro-1H-furo[2,3-d]imidazol-5-yl]methyl]-4-bromo-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 + 0.9073 90.73%
Caco-2 - 0.7260 72.60%
Blood Brain Barrier + 0.6750 67.50%
Human oral bioavailability + 0.7143 71.43%
Subcellular localzation Lysosomes 0.4069 40.69%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.9211 92.11%
OATP1B3 inhibitior + 0.9414 94.14%
MATE1 inhibitior - 0.8809 88.09%
OCT2 inhibitior - 0.9250 92.50%
BSEP inhibitior - 0.7055 70.55%
P-glycoprotein inhibitior - 0.9390 93.90%
P-glycoprotein substrate + 0.5458 54.58%
CYP3A4 substrate + 0.5412 54.12%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8196 81.96%
CYP3A4 inhibition - 0.9214 92.14%
CYP2C9 inhibition - 0.8369 83.69%
CYP2C19 inhibition - 0.7717 77.17%
CYP2D6 inhibition - 0.8839 88.39%
CYP1A2 inhibition - 0.7400 74.00%
CYP2C8 inhibition - 0.8132 81.32%
CYP inhibitory promiscuity - 0.9189 91.89%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.8122 81.22%
Carcinogenicity (trinary) Non-required 0.5298 52.98%
Eye corrosion - 0.9830 98.30%
Eye irritation - 0.9890 98.90%
Skin irritation - 0.7682 76.82%
Skin corrosion - 0.9285 92.85%
Ames mutagenesis - 0.5700 57.00%
Human Ether-a-go-go-Related Gene inhibition - 0.3765 37.65%
Micronuclear + 0.8400 84.00%
Hepatotoxicity + 0.6676 66.76%
skin sensitisation - 0.8406 84.06%
Respiratory toxicity + 0.7111 71.11%
Reproductive toxicity + 0.8889 88.89%
Mitochondrial toxicity + 0.7250 72.50%
Nephrotoxicity - 0.8700 87.00%
Acute Oral Toxicity (c) III 0.5784 57.84%
Estrogen receptor binding - 0.5436 54.36%
Androgen receptor binding - 0.6515 65.15%
Thyroid receptor binding + 0.6475 64.75%
Glucocorticoid receptor binding - 0.5149 51.49%
Aromatase binding - 0.5350 53.50%
PPAR gamma + 0.6908 69.08%
Honey bee toxicity - 0.7834 78.34%
Biodegradation - 0.7500 75.00%
Crustacea aquatic toxicity - 0.6200 62.00%
Fish aquatic toxicity - 0.7969 79.69%

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
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 99.13% 91.11%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 97.40% 94.45%
CHEMBL3137262 O60341 LSD1/CoREST complex 90.34% 97.09%
CHEMBL1907605 P24864 Cyclin-dependent kinase 2/cyclin E1 89.46% 92.88%
CHEMBL4208 P20618 Proteasome component C5 86.78% 90.00%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 85.98% 96.09%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 85.74% 94.00%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 85.33% 85.14%
CHEMBL253 P34972 Cannabinoid CB2 receptor 83.77% 97.25%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 83.35% 99.23%
CHEMBL3437 Q16853 Amine oxidase, copper containing 83.34% 94.00%
CHEMBL2563 Q9UQL6 Histone deacetylase 5 83.30% 89.67%
CHEMBL2581 P07339 Cathepsin D 82.87% 98.95%
CHEMBL1806 P11388 DNA topoisomerase II alpha 82.72% 89.00%
CHEMBL3830 Q2M2I8 Adaptor-associated kinase 82.64% 83.10%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 82.45% 91.24%
CHEMBL1293267 Q9HC97 G-protein coupled receptor 35 82.08% 89.34%
CHEMBL3922 P50579 Methionine aminopeptidase 2 81.06% 97.28%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 80.96% 91.07%
CHEMBL4530 P00488 Coagulation factor XIII 80.82% 96.00%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 80.34% 93.03%
CHEMBL3038469 P24941 CDK2/Cyclin A 80.10% 91.38%

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 100982102
LOTUS LTS0098102
wikiData Q105273189