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Yorophenzine

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 6d81cf14-c3ec-4a65-bd5b-af0afc4f4d41
Taxonomy Organoheterocyclic compounds > Diazanaphthalenes > Benzodiazines > Quinoxalines > Phenazines and derivatives
IUPAC Name 4-[(2S)-2-acetamido-3-methoxy-3-oxopropyl]sulfanylphenazine-1,6-dicarboxylic acid
SMILES (Canonical) CC(=O)NC(CSC1=CC=C(C2=NC3=CC=CC(=C3N=C12)C(=O)O)C(=O)O)C(=O)OC
SMILES (Isomeric) CC(=O)N[C@H](CSC1=CC=C(C2=NC3=CC=CC(=C3N=C12)C(=O)O)C(=O)O)C(=O)OC
InChI InChI=1S/C20H17N3O7S/c1-9(24)21-13(20(29)30-2)8-31-14-7-6-11(19(27)28)16-17(14)23-15-10(18(25)26)4-3-5-12(15)22-16/h3-7,13H,8H2,1-2H3,(H,21,24)(H,25,26)(H,27,28)/t13-/m1/s1
InChI Key OWSMXQWVQMHWDF-CYBMUJFWSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C20H17N3O7S
Molecular Weight 443.40 g/mol
Exact Mass 443.07872106 g/mol
Topological Polar Surface Area (TPSA) 181.00 Ų
XlogP 1.50
Atomic LogP (AlogP) 1.95
H-Bond Acceptor 8
H-Bond Donor 3
Rotatable Bonds 7

Synonyms

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4-((2S)-2-acetamido-3-methoxy-3-oxopropyl)sulfanylphenazine-1,6-dicarboxylic acid
4-[(2S)-2-acetamido-3-methoxy-3-oxopropyl]sulfanylphenazine-1,6-dicarboxylic acid
4-(((2S)-2-((1-hydroxyethylidene)amino)-3-methoxy-3-oxopropyl)sulfanyl)phenazine-1,6-dicarboxylate
4-(((2S)-2-((1-hydroxyethylidene)amino)-3-methoxy-3-oxopropyl)sulphanyl)phenazine-1,6-dicarboxylate
4-(((2S)-2-((1-hydroxyethylidene)amino)-3-methoxy-3-oxopropyl)sulphanyl)phenazine-1,6-dicarboxylic acid
4-{[(2S)-2-[(1-hydroxyethylidene)amino]-3-methoxy-3-oxopropyl]sulfanyl}phenazine-1,6-dicarboxylate
4-{[(2S)-2-[(1-hydroxyethylidene)amino]-3-methoxy-3-oxopropyl]sulphanyl}phenazine-1,6-dicarboxylate
4-{[(2S)-2-[(1-hydroxyethylidene)amino]-3-methoxy-3-oxopropyl]sulphanyl}phenazine-1,6-dicarboxylic acid
RefChem:195716
CHEMBL4099767
There are more than 10 synonyms. If you wish to see them all click here.

2D Structure

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2D Structure of Yorophenzine

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.7482 74.82%
Caco-2 - 0.8475 84.75%
Blood Brain Barrier - 0.5750 57.50%
Human oral bioavailability + 0.5429 54.29%
Subcellular localzation Mitochondria 0.7104 71.04%
OATP2B1 inhibitior - 0.8583 85.83%
OATP1B1 inhibitior + 0.9380 93.80%
OATP1B3 inhibitior + 0.9367 93.67%
MATE1 inhibitior - 0.8800 88.00%
OCT2 inhibitior - 0.8399 83.99%
BSEP inhibitior + 0.8788 87.88%
P-glycoprotein inhibitior - 0.5950 59.50%
P-glycoprotein substrate - 0.5590 55.90%
CYP3A4 substrate + 0.5315 53.15%
CYP2C9 substrate - 0.5976 59.76%
CYP2D6 substrate - 0.8833 88.33%
CYP3A4 inhibition - 0.7379 73.79%
CYP2C9 inhibition - 0.5288 52.88%
CYP2C19 inhibition - 0.7430 74.30%
CYP2D6 inhibition - 0.8963 89.63%
CYP1A2 inhibition + 0.5774 57.74%
CYP2C8 inhibition + 0.5206 52.06%
CYP inhibitory promiscuity - 0.6268 62.68%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.9200 92.00%
Carcinogenicity (trinary) Non-required 0.6413 64.13%
Eye corrosion - 0.9903 99.03%
Eye irritation - 0.9641 96.41%
Skin irritation - 0.8044 80.44%
Skin corrosion - 0.9550 95.50%
Ames mutagenesis - 0.5800 58.00%
Human Ether-a-go-go-Related Gene inhibition - 0.6970 69.70%
Micronuclear + 0.7600 76.00%
Hepatotoxicity + 0.5928 59.28%
skin sensitisation - 0.8920 89.20%
Respiratory toxicity + 0.5444 54.44%
Reproductive toxicity + 0.8000 80.00%
Mitochondrial toxicity + 0.7000 70.00%
Nephrotoxicity + 0.7074 70.74%
Acute Oral Toxicity (c) III 0.6735 67.35%
Estrogen receptor binding + 0.6798 67.98%
Androgen receptor binding + 0.8097 80.97%
Thyroid receptor binding - 0.5143 51.43%
Glucocorticoid receptor binding + 0.6677 66.77%
Aromatase binding - 0.6523 65.23%
PPAR gamma + 0.7040 70.40%
Honey bee toxicity - 0.8657 86.57%
Biodegradation - 0.7250 72.50%
Crustacea aquatic toxicity - 0.7700 77.00%
Fish aquatic toxicity - 0.3984 39.84%

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
CHEMBL2581 P07339 Cathepsin D 97.20% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.59% 96.09%
CHEMBL1293277 O15118 Niemann-Pick C1 protein 95.96% 81.11%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 92.77% 96.00%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 91.69% 95.50%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 90.88% 99.23%
CHEMBL1293249 Q13887 Kruppel-like factor 5 90.62% 86.33%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 87.69% 95.56%
CHEMBL230 P35354 Cyclooxygenase-2 86.89% 89.63%
CHEMBL5028 O14672 ADAM10 84.54% 97.50%
CHEMBL3891 P07384 Calpain 1 83.82% 93.04%
CHEMBL3864 Q06124 Protein-tyrosine phosphatase 2C 83.03% 94.42%
CHEMBL3359 P21462 Formyl peptide receptor 1 82.65% 93.56%
CHEMBL1255126 O15151 Protein Mdm4 82.36% 90.20%
CHEMBL3976 Q9UHL4 Dipeptidyl peptidase II 81.77% 92.29%
CHEMBL2378 P30307 Dual specificity phosphatase Cdc25C 81.63% 96.67%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 81.13% 85.14%
CHEMBL3401 O75469 Pregnane X receptor 80.68% 94.73%

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 56834254
LOTUS LTS0043056
wikiData Q77419891