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Tyrostatin

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 5ced5441-18ca-4afa-94a4-c21d36772cbc
Taxonomy Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Dipeptides
IUPAC Name (2S)-2-[[(2S)-3-(4-hydroxyphenyl)-2-(3-methylbutanoylamino)propanoyl]amino]-N-[(2S)-1-(4-hydroxyphenyl)-3-oxopropan-2-yl]-4-methylpentanamide
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C29H39N3O6/c1-18(2)13-25(28(37)30-22(17-33)15-20-5-9-23(34)10-6-20)32-29(38)26(31-27(36)14-19(3)4)16-21-7-11-24(35)12-8-21/h5-12,17-19,22,25-26,34-35H,13-16H2,1-4H3,(H,30,37)(H,31,36)(H,32,38)/t22-,25-,26-/m0/s1
InChI Key FWNXEHQYIWGYHB-HRNNMHKYSA-N
Popularity 6 references in papers

Physical and Chemical Properties

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Molecular Formula C29H39N3O6
Molecular Weight 525.60 g/mol
Exact Mass 525.28388597 g/mol
Topological Polar Surface Area (TPSA) 145.00 Ų
XlogP 3.20
Atomic LogP (AlogP) 2.63
H-Bond Acceptor 6
H-Bond Donor 5
Rotatable Bonds 14

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of Tyrostatin

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9839 98.39%
Caco-2 - 0.8520 85.20%
Blood Brain Barrier - 0.8000 80.00%
Human oral bioavailability - 0.7571 75.71%
Subcellular localzation Mitochondria 0.8344 83.44%
OATP2B1 inhibitior - 0.7179 71.79%
OATP1B1 inhibitior + 0.8799 87.99%
OATP1B3 inhibitior + 0.9320 93.20%
MATE1 inhibitior - 0.9600 96.00%
OCT2 inhibitior - 0.9149 91.49%
BSEP inhibitior + 0.9652 96.52%
P-glycoprotein inhibitior + 0.7066 70.66%
P-glycoprotein substrate + 0.8085 80.85%
CYP3A4 substrate + 0.5504 55.04%
CYP2C9 substrate - 0.5764 57.64%
CYP2D6 substrate - 0.8024 80.24%
CYP3A4 inhibition - 0.6828 68.28%
CYP2C9 inhibition - 0.8115 81.15%
CYP2C19 inhibition - 0.7026 70.26%
CYP2D6 inhibition - 0.8717 87.17%
CYP1A2 inhibition - 0.9194 91.94%
CYP2C8 inhibition - 0.6014 60.14%
CYP inhibitory promiscuity - 0.8973 89.73%
UGT catelyzed + 0.9000 90.00%
Carcinogenicity (binary) - 0.7665 76.65%
Carcinogenicity (trinary) Non-required 0.6772 67.72%
Eye corrosion - 0.9940 99.40%
Eye irritation - 0.9564 95.64%
Skin irritation - 0.8503 85.03%
Skin corrosion - 0.9615 96.15%
Ames mutagenesis - 0.7000 70.00%
Human Ether-a-go-go-Related Gene inhibition + 0.6935 69.35%
Micronuclear + 0.6700 67.00%
Hepatotoxicity + 0.5785 57.85%
skin sensitisation - 0.9155 91.55%
Respiratory toxicity + 0.6333 63.33%
Reproductive toxicity + 0.7556 75.56%
Mitochondrial toxicity + 0.6000 60.00%
Nephrotoxicity + 0.4633 46.33%
Acute Oral Toxicity (c) III 0.6799 67.99%
Estrogen receptor binding + 0.6701 67.01%
Androgen receptor binding + 0.8032 80.32%
Thyroid receptor binding - 0.4886 48.86%
Glucocorticoid receptor binding + 0.7019 70.19%
Aromatase binding - 0.5293 52.93%
PPAR gamma + 0.7234 72.34%
Honey bee toxicity - 0.8913 89.13%
Biodegradation - 0.7750 77.50%
Crustacea aquatic toxicity - 0.6000 60.00%
Fish aquatic toxicity + 0.9393 93.93%

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
CHEMBL3837 P07711 Cathepsin L 99.84% 96.61%
CHEMBL2581 P07339 Cathepsin D 99.68% 98.95%
CHEMBL1255126 O15151 Protein Mdm4 95.73% 90.20%
CHEMBL1907594 P30926 Neuronal acetylcholine receptor; alpha3/beta4 94.83% 97.23%
CHEMBL4072 P07858 Cathepsin B 94.68% 93.67%
CHEMBL3492 P49721 Proteasome Macropain subunit 94.65% 90.24%
CHEMBL3060 Q9Y345 Glycine transporter 2 94.42% 99.17%
CHEMBL3891 P07384 Calpain 1 93.56% 93.04%
CHEMBL1907591 P30926 Neuronal acetylcholine receptor; alpha4/beta4 93.16% 100.00%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 92.77% 94.45%
CHEMBL4801 P29466 Caspase-1 92.21% 96.85%
CHEMBL2107 P61073 C-X-C chemokine receptor type 4 91.29% 93.10%
CHEMBL5966 P55899 IgG receptor FcRn large subunit p51 91.16% 90.93%
CHEMBL268 P43235 Cathepsin K 90.60% 96.85%
CHEMBL3359 P21462 Formyl peptide receptor 1 90.23% 93.56%
CHEMBL242 Q92731 Estrogen receptor beta 90.06% 98.35%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 89.47% 95.56%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 88.98% 90.71%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 88.42% 96.09%
CHEMBL2535 P11166 Glucose transporter 87.96% 98.75%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 87.50% 91.11%
CHEMBL5261 Q7L7X3 Serine/threonine-protein kinase TAO1 87.18% 89.33%
CHEMBL2514 O95665 Neurotensin receptor 2 84.44% 100.00%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 84.12% 95.89%
CHEMBL1801 P00747 Plasminogen 83.44% 92.44%
CHEMBL3976 Q9UHL4 Dipeptidyl peptidase II 82.18% 92.29%
CHEMBL2094135 Q96BI3 Gamma-secretase 81.08% 98.05%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 80.62% 95.50%
CHEMBL2095164 P49354 Geranylgeranyl transferase type I 80.60% 92.80%
CHEMBL236 P41143 Delta opioid receptor 80.48% 99.35%
CHEMBL5852 Q96P65 Pyroglutamylated RFamide peptide receptor 80.48% 85.00%
CHEMBL3401 O75469 Pregnane X receptor 80.39% 94.73%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 80.03% 96.90%

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 87651437
LOTUS LTS0108062
wikiData Q77558841