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YM-47142

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 42adb840-882d-4e6d-b5c5-a2d1e592b705
Taxonomy Organic acids and derivatives > Peptidomimetics > Depsipeptides > Cyclic depsipeptides
IUPAC Name N-[(2S)-1-[[(2S,3R)-1-[[(3R,6S,9S,14S,17S,18R)-6-(2-amino-2-oxoethyl)-3,18-dimethyl-9,14-bis(2-methylpropyl)-2,5,8,11,12,13,16-heptaoxo-1-oxa-4,7,10,15-tetrazacyclooctadec-17-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-3-methylbutanamide
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C43H64N8O13/c1-20(2)15-27-35(55)36(56)42(62)49-28(16-21(3)4)38(58)48-30(19-31(44)53)37(57)45-23(7)43(63)64-25(9)34(41(61)47-27)51-40(60)33(24(8)52)50-39(59)29(46-32(54)17-22(5)6)18-26-13-11-10-12-14-26/h10-14,20-25,27-30,33-34,52H,15-19H2,1-9H3,(H2,44,53)(H,45,57)(H,46,54)(H,47,61)(H,48,58)(H,49,62)(H,50,59)(H,51,60)/t23-,24-,25-,27+,28+,29+,30+,33+,34+/m1/s1
InChI Key WDOYVAJHZHVZQI-KNFAUAPHSA-N
Popularity 4 references in papers

Physical and Chemical Properties

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Molecular Formula C43H64N8O13
Molecular Weight 901.00 g/mol
Exact Mass 900.45928413 g/mol
Topological Polar Surface Area (TPSA) 327.00 Ų
XlogP 1.90
Atomic LogP (AlogP) -1.88
H-Bond Acceptor 13
H-Bond Donor 9
Rotatable Bonds 16

Synonyms

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N-(3-methylbutanoyl)-L-phenylalanyl-N-[(3R,6S,9S,14S,17S,18R)-6-(2-amino-2-oxoethyl)-3,18-dimethyl-9,14-bis(2-methylpropyl)-2,5,8,11,12,13,16-heptaoxo-1-oxa-4,7,10,15-tetraazacyclooctadecan-17-yl]-L-threoninamide
CHEBI:66495
Q27135098
N-[(2S)-1-[[(2S,3R)-1-[[(3R,6S,9S,14S,17S,18R)-6-(2-amino-2-oxoethyl)-3,18-dimethyl-9,14-bis(2-methylpropyl)-2,5,8,11,12,13,16-heptaoxo-1-oxa-4,7,10,15-tetrazacyclooctadec-17-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-3-methylbutanamide

2D Structure

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2D Structure of YM-47142

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption - 0.5301 53.01%
Caco-2 - 0.8670 86.70%
Blood Brain Barrier - 0.8750 87.50%
Human oral bioavailability - 0.5857 58.57%
Subcellular localzation Mitochondria 0.3573 35.73%
OATP2B1 inhibitior - 0.5714 57.14%
OATP1B1 inhibitior + 0.8300 83.00%
OATP1B3 inhibitior + 0.9207 92.07%
MATE1 inhibitior - 0.9000 90.00%
OCT2 inhibitior - 0.9818 98.18%
BSEP inhibitior + 0.8793 87.93%
P-glycoprotein inhibitior + 0.7360 73.60%
P-glycoprotein substrate + 0.8588 85.88%
CYP3A4 substrate + 0.6761 67.61%
CYP2C9 substrate - 0.6049 60.49%
CYP2D6 substrate - 0.8392 83.92%
CYP3A4 inhibition - 0.7774 77.74%
CYP2C9 inhibition - 0.9419 94.19%
CYP2C19 inhibition - 0.9323 93.23%
CYP2D6 inhibition - 0.9526 95.26%
CYP1A2 inhibition - 0.9397 93.97%
CYP2C8 inhibition + 0.6200 62.00%
CYP inhibitory promiscuity - 0.9821 98.21%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.8300 83.00%
Carcinogenicity (trinary) Non-required 0.6627 66.27%
Eye corrosion - 0.9899 98.99%
Eye irritation - 0.9055 90.55%
Skin irritation - 0.8033 80.33%
Skin corrosion - 0.9461 94.61%
Ames mutagenesis - 0.6500 65.00%
Human Ether-a-go-go-Related Gene inhibition - 0.4434 44.34%
Micronuclear + 0.8300 83.00%
Hepatotoxicity + 0.6250 62.50%
skin sensitisation - 0.8613 86.13%
Respiratory toxicity + 0.8556 85.56%
Reproductive toxicity + 0.8667 86.67%
Mitochondrial toxicity + 0.7500 75.00%
Nephrotoxicity + 0.7099 70.99%
Acute Oral Toxicity (c) III 0.6165 61.65%
Estrogen receptor binding + 0.8087 80.87%
Androgen receptor binding + 0.7299 72.99%
Thyroid receptor binding + 0.5903 59.03%
Glucocorticoid receptor binding + 0.6524 65.24%
Aromatase binding + 0.6621 66.21%
PPAR gamma + 0.7680 76.80%
Honey bee toxicity - 0.7512 75.12%
Biodegradation - 0.8250 82.50%
Crustacea aquatic toxicity - 0.5200 52.00%
Fish aquatic toxicity - 0.5447 54.47%

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 99.80% 98.95%
CHEMBL3837 P07711 Cathepsin L 98.97% 96.61%
CHEMBL1255126 O15151 Protein Mdm4 97.93% 90.20%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 96.12% 95.56%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 93.43% 91.11%
CHEMBL4040 P28482 MAP kinase ERK2 92.17% 83.82%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 91.88% 96.09%
CHEMBL2492 P36544 Neuronal acetylcholine receptor protein alpha-7 subunit 91.70% 88.42%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 90.49% 97.14%
CHEMBL3060 Q9Y345 Glycine transporter 2 90.20% 99.17%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 88.58% 96.47%
CHEMBL3392948 Q9NP59 Solute carrier family 40 member 1 87.85% 95.00%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 86.61% 93.00%
CHEMBL1907594 P30926 Neuronal acetylcholine receptor; alpha3/beta4 86.60% 97.23%
CHEMBL3401 O75469 Pregnane X receptor 86.49% 94.73%
CHEMBL2693 Q9UIQ6 Cystinyl aminopeptidase 85.12% 97.64%
CHEMBL2535 P11166 Glucose transporter 84.89% 98.75%
CHEMBL221 P23219 Cyclooxygenase-1 84.23% 90.17%
CHEMBL2094135 Q96BI3 Gamma-secretase 81.60% 98.05%
CHEMBL1806 P11388 DNA topoisomerase II alpha 80.81% 89.00%
CHEMBL4801 P29466 Caspase-1 80.69% 96.85%
CHEMBL3137262 O60341 LSD1/CoREST complex 80.61% 97.09%
CHEMBL2514 O95665 Neurotensin receptor 2 80.41% 100.00%

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 9811513
LOTUS LTS0155742
wikiData Q27135098