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Zedelan

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 4f9e82d8-4bcc-4960-a55a-b9036cf219d2
Taxonomy Organic acids and derivatives > Carboxylic acids and derivatives > Acrylic acids and derivatives
IUPAC Name (E)-3-[[(2Z)-2-hydroxyiminoacetyl]amino]prop-2-enamide
SMILES (Canonical) C(=CNC(=O)C=NO)C(=O)N
SMILES (Isomeric) C(=C/NC(=O)/C=N\O)\C(=O)N
InChI InChI=1S/C5H7N3O3/c6-4(9)1-2-7-5(10)3-8-11/h1-3,11H,(H2,6,9)(H,7,10)/b2-1+,8-3-
InChI Key QSQKMLSXKVSYMJ-PKTZTGOHSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C5H7N3O3
Molecular Weight 157.13 g/mol
Exact Mass 157.04874109 g/mol
Topological Polar Surface Area (TPSA) 105.00 Ų
XlogP -0.20
Atomic LogP (AlogP) -1.44
H-Bond Acceptor 4
H-Bond Donor 3
Rotatable Bonds 3

Synonyms

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ZEDELAN
3552-37-2
U 15774
CHEMBL1987862
DTXSID30423243
NSC-85680

2D Structure

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2D Structure of Zedelan

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.7711 77.11%
Caco-2 + 0.7902 79.02%
Blood Brain Barrier + 0.7250 72.50%
Human oral bioavailability + 0.7571 75.71%
Subcellular localzation Mitochondria 0.6360 63.60%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.9542 95.42%
OATP1B3 inhibitior + 0.9453 94.53%
MATE1 inhibitior - 1.0000 100.00%
OCT2 inhibitior - 0.8838 88.38%
BSEP inhibitior - 0.9642 96.42%
P-glycoprotein inhibitior - 0.9873 98.73%
P-glycoprotein substrate - 0.9401 94.01%
CYP3A4 substrate - 0.6447 64.47%
CYP2C9 substrate - 0.6087 60.87%
CYP2D6 substrate - 0.8731 87.31%
CYP3A4 inhibition - 0.8948 89.48%
CYP2C9 inhibition - 0.9113 91.13%
CYP2C19 inhibition - 0.7964 79.64%
CYP2D6 inhibition - 0.9116 91.16%
CYP1A2 inhibition - 0.8588 85.88%
CYP2C8 inhibition - 0.9522 95.22%
CYP inhibitory promiscuity - 0.9659 96.59%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.5266 52.66%
Carcinogenicity (trinary) Non-required 0.5553 55.53%
Eye corrosion - 0.9655 96.55%
Eye irritation + 0.9181 91.81%
Skin irritation - 0.6169 61.69%
Skin corrosion - 0.9332 93.32%
Ames mutagenesis - 0.5754 57.54%
Human Ether-a-go-go-Related Gene inhibition - 0.9086 90.86%
Micronuclear + 0.9000 90.00%
Hepatotoxicity + 0.7250 72.50%
skin sensitisation - 0.8222 82.22%
Respiratory toxicity - 0.5444 54.44%
Reproductive toxicity - 0.5556 55.56%
Mitochondrial toxicity - 0.5050 50.50%
Nephrotoxicity + 0.5981 59.81%
Acute Oral Toxicity (c) III 0.5532 55.32%
Estrogen receptor binding - 0.8707 87.07%
Androgen receptor binding - 0.7153 71.53%
Thyroid receptor binding - 0.7164 71.64%
Glucocorticoid receptor binding - 0.7164 71.64%
Aromatase binding - 0.6604 66.04%
PPAR gamma - 0.7720 77.20%
Honey bee toxicity - 0.7816 78.16%
Biodegradation - 0.7000 70.00%
Crustacea aquatic toxicity - 0.8600 86.00%
Fish aquatic toxicity - 0.7809 78.09%

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
CHEMBL1293267 Q9HC97 G-protein coupled receptor 35 89.58% 89.34%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 87.62% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 85.25% 96.09%

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 6399401
LOTUS LTS0202214
wikiData Q77563319