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2-[(Z)-hydroxyiminomethyl]-N-[2-hydroxy-1-[4-(3-methoxy-5-oxo-2H-pyrrole-1-carbonyl)-4,5-dihydro-1,3-thiazol-2-yl]ethyl]-1,3-thiazole-4-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 f49c5fa8-cff6-4aad-9a05-aaa033de5b7d
Taxonomy Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Alpha amino acids and derivatives
IUPAC Name 2-[(Z)-hydroxyiminomethyl]-N-[2-hydroxy-1-[4-(3-methoxy-5-oxo-2H-pyrrole-1-carbonyl)-4,5-dihydro-1,3-thiazol-2-yl]ethyl]-1,3-thiazole-4-carboxamide
SMILES (Canonical) COC1=CC(=O)N(C1)C(=O)C2CSC(=N2)C(CO)NC(=O)C3=CSC(=N3)C=NO
SMILES (Isomeric) COC1=CC(=O)N(C1)C(=O)C2CSC(=N2)C(CO)NC(=O)C3=CSC(=N3)/C=N\O
InChI InChI=1S/C16H17N5O6S2/c1-27-8-2-13(23)21(4-8)16(25)11-7-29-15(20-11)9(5-22)19-14(24)10-6-28-12(18-10)3-17-26/h2-3,6,9,11,22,26H,4-5,7H2,1H3,(H,19,24)/b17-3-
InChI Key VQQNQKXWJMRPHT-YPEHOIGNSA-N
Popularity 6 references in papers

Physical and Chemical Properties

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Molecular Formula C16H17N5O6S2
Molecular Weight 439.50 g/mol
Exact Mass 439.06202563 g/mol
Topological Polar Surface Area (TPSA) 207.00 Ų
XlogP -0.60
Atomic LogP (AlogP) -0.55
H-Bond Acceptor 11
H-Bond Donor 3
Rotatable Bonds 7

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 2-[(Z)-hydroxyiminomethyl]-N-[2-hydroxy-1-[4-(3-methoxy-5-oxo-2H-pyrrole-1-carbonyl)-4,5-dihydro-1,3-thiazol-2-yl]ethyl]-1,3-thiazole-4-carboxamide

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.5451 54.51%
Caco-2 - 0.8885 88.85%
Blood Brain Barrier - 0.6750 67.50%
Human oral bioavailability - 0.5571 55.71%
Subcellular localzation Mitochondria 0.5400 54.00%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8989 89.89%
OATP1B3 inhibitior + 0.9336 93.36%
MATE1 inhibitior - 0.8400 84.00%
OCT2 inhibitior - 0.8250 82.50%
BSEP inhibitior + 0.7486 74.86%
P-glycoprotein inhibitior - 0.6544 65.44%
P-glycoprotein substrate + 0.6756 67.56%
CYP3A4 substrate + 0.6582 65.82%
CYP2C9 substrate - 0.6044 60.44%
CYP2D6 substrate - 0.8749 87.49%
CYP3A4 inhibition - 0.8187 81.87%
CYP2C9 inhibition - 0.7382 73.82%
CYP2C19 inhibition - 0.6703 67.03%
CYP2D6 inhibition - 0.8942 89.42%
CYP1A2 inhibition - 0.7314 73.14%
CYP2C8 inhibition - 0.6538 65.38%
CYP inhibitory promiscuity - 0.9451 94.51%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.7100 71.00%
Carcinogenicity (trinary) Non-required 0.5114 51.14%
Eye corrosion - 0.9810 98.10%
Eye irritation - 0.9813 98.13%
Skin irritation - 0.7520 75.20%
Skin corrosion - 0.9174 91.74%
Ames mutagenesis - 0.5100 51.00%
Human Ether-a-go-go-Related Gene inhibition - 0.4350 43.50%
Micronuclear + 0.8600 86.00%
Hepatotoxicity + 0.5086 50.86%
skin sensitisation - 0.8210 82.10%
Respiratory toxicity + 0.8667 86.67%
Reproductive toxicity + 0.8444 84.44%
Mitochondrial toxicity + 0.8375 83.75%
Nephrotoxicity - 0.7042 70.42%
Acute Oral Toxicity (c) III 0.5499 54.99%
Estrogen receptor binding + 0.5344 53.44%
Androgen receptor binding + 0.6521 65.21%
Thyroid receptor binding + 0.5808 58.08%
Glucocorticoid receptor binding - 0.5376 53.76%
Aromatase binding + 0.5835 58.35%
PPAR gamma - 0.5096 50.96%
Honey bee toxicity - 0.7838 78.38%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity - 0.6200 62.00%
Fish aquatic toxicity - 0.4077 40.77%

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 98.57% 96.09%
CHEMBL230 P35354 Cyclooxygenase-2 97.72% 89.63%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 95.38% 85.14%
CHEMBL1293294 P51151 Ras-related protein Rab-9A 94.78% 87.67%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 92.22% 94.45%
CHEMBL253 P34972 Cannabinoid CB2 receptor 92.13% 97.25%
CHEMBL1293267 Q9HC97 G-protein coupled receptor 35 91.56% 89.34%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 91.27% 99.23%
CHEMBL4005 P42336 PI3-kinase p110-alpha subunit 91.25% 97.47%
CHEMBL1293277 O15118 Niemann-Pick C1 protein 90.56% 81.11%
CHEMBL3055 P50613 Cyclin-dependent kinase 7 88.36% 81.88%
CHEMBL2535 P11166 Glucose transporter 86.47% 98.75%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 86.43% 96.90%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 85.27% 95.56%
CHEMBL3060 Q9Y345 Glycine transporter 2 84.76% 99.17%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 83.55% 91.11%
CHEMBL4208 P20618 Proteasome component C5 83.40% 90.00%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 83.19% 90.71%
CHEMBL3267 P48736 PI3-kinase p110-gamma subunit 81.89% 95.71%
CHEMBL2885 P07451 Carbonic anhydrase III 81.15% 87.45%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 81.00% 96.00%
CHEMBL1868 P17948 Vascular endothelial growth factor receptor 1 80.18% 96.47%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
To see more specific details click the taxa you are interested in.
There are no matching plants.

Cross-Links

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PubChem 135801124
LOTUS LTS0233099
wikiData Q105291425