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WAP-8294Ax8

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 4d6d637b-1685-473b-9f4c-3b757e39db11
Taxonomy Organic acids and derivatives > Peptidomimetics > Depsipeptides > Cyclic depsipeptides
IUPAC Name 3-[33-(2-amino-1-hydroxy-2-oxoethyl)-12-(2-amino-2-oxoethyl)-6,18-bis(3-aminopropyl)-24-benzyl-30,36-bis(hydroxymethyl)-9-(1H-indol-3-ylmethyl)-25-methyl-40-(4-methylpentyl)-21-(2-methylpropyl)-2,5,8,11,14,17,20,23,26,29,32,35,38-tridecaoxo-3-propan-2-yl-1-oxa-4,7,10,13,16,19,22,25,28,31,34,37-dodecazacyclotetracont-15-yl]propanoic acid
SMILES (Canonical) CC(C)CCCC1CC(=O)NC(C(=O)NC(C(=O)NC(C(=O)NCC(=O)N(C(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)O1)C(C)C)CCCN)CC2=CNC3=CC=CC=C32)CC(=O)N)CCC(=O)O)CCCN)CC(C)C)CC4=CC=CC=C4)C)CO)C(C(=O)N)O)CO
SMILES (Isomeric) CC(C)CCCC1CC(=O)NC(C(=O)NC(C(=O)NC(C(=O)NCC(=O)N(C(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)O1)C(C)C)CCCN)CC2=CNC3=CC=CC=C32)CC(=O)N)CCC(=O)O)CCCN)CC(C)C)CC4=CC=CC=C4)C)CO)C(C(=O)N)O)CO
InChI InChI=1S/C72H109N17O21/c1-37(2)16-13-19-42-31-55(93)79-52(36-91)69(106)88-59(60(97)61(76)98)71(108)86-51(35-90)62(99)78-34-56(94)89(7)53(29-40-17-9-8-10-18-40)70(107)85-48(28-38(3)4)66(103)80-45(22-14-26-73)63(100)82-47(24-25-57(95)96)64(101)84-50(32-54(75)92)68(105)83-49(30-41-33-77-44-21-12-11-20-43(41)44)67(104)81-46(23-15-27-74)65(102)87-58(39(5)6)72(109)110-42/h8-12,17-18,20-21,33,37-39,42,45-53,58-60,77,90-91,97H,13-16,19,22-32,34-36,73-74H2,1-7H3,(H2,75,92)(H2,76,98)(H,78,99)(H,79,93)(H,80,103)(H,81,104)(H,82,100)(H,83,105)(H,84,101)(H,85,107)(H,86,108)(H,87,102)(H,88,106)(H,95,96)
InChI Key BNIJZBXWTTUOIU-UHFFFAOYSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C72H109N17O21
Molecular Weight 1548.70 g/mol
Exact Mass 1547.79839355 g/mol
Topological Polar Surface Area (TPSA) 619.00 Ų
XlogP -3.20
Atomic LogP (AlogP) -5.36
H-Bond Acceptor 22
H-Bond Donor 20
Rotatable Bonds 26

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of WAP-8294Ax8

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.6624 66.24%
Caco-2 - 0.8637 86.37%
Blood Brain Barrier - 0.9750 97.50%
Human oral bioavailability - 0.6286 62.86%
Subcellular localzation Lysosomes 0.4666 46.66%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8380 83.80%
OATP1B3 inhibitior + 0.9241 92.41%
MATE1 inhibitior - 0.8219 82.19%
OCT2 inhibitior - 0.8250 82.50%
BSEP inhibitior + 0.9704 97.04%
P-glycoprotein inhibitior + 0.7420 74.20%
P-glycoprotein substrate + 0.8924 89.24%
CYP3A4 substrate + 0.7490 74.90%
CYP2C9 substrate - 0.8002 80.02%
CYP2D6 substrate - 0.7993 79.93%
CYP3A4 inhibition - 0.5291 52.91%
CYP2C9 inhibition - 0.7687 76.87%
CYP2C19 inhibition - 0.8078 80.78%
CYP2D6 inhibition - 0.9274 92.74%
CYP1A2 inhibition - 0.9283 92.83%
CYP2C8 inhibition + 0.7627 76.27%
CYP inhibitory promiscuity - 0.8942 89.42%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.8900 89.00%
Carcinogenicity (trinary) Non-required 0.5739 57.39%
Eye corrosion - 0.9887 98.87%
Eye irritation - 0.8955 89.55%
Skin irritation - 0.7814 78.14%
Skin corrosion - 0.9303 93.03%
Ames mutagenesis - 0.7400 74.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7009 70.09%
Micronuclear + 0.7500 75.00%
Hepatotoxicity - 0.6341 63.41%
skin sensitisation - 0.8886 88.86%
Respiratory toxicity + 0.8444 84.44%
Reproductive toxicity + 0.9889 98.89%
Mitochondrial toxicity + 0.9500 95.00%
Nephrotoxicity - 0.9441 94.41%
Acute Oral Toxicity (c) III 0.5609 56.09%
Estrogen receptor binding + 0.5347 53.47%
Androgen receptor binding + 0.7011 70.11%
Thyroid receptor binding + 0.7230 72.30%
Glucocorticoid receptor binding + 0.8157 81.57%
Aromatase binding + 0.7830 78.30%
PPAR gamma + 0.7621 76.21%
Honey bee toxicity - 0.6870 68.70%
Biodegradation - 0.8750 87.50%
Crustacea aquatic toxicity - 0.6700 67.00%
Fish aquatic toxicity + 0.7919 79.19%

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
CHEMBL4040 P28482 MAP kinase ERK2 99.94% 83.82%
CHEMBL2581 P07339 Cathepsin D 99.83% 98.95%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 99.67% 85.14%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 99.46% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 99.34% 96.09%
CHEMBL5103 Q969S8 Histone deacetylase 10 97.59% 90.08%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 97.36% 95.56%
CHEMBL3310 Q96DB2 Histone deacetylase 11 97.08% 88.56%
CHEMBL2693 Q9UIQ6 Cystinyl aminopeptidase 95.99% 97.64%
CHEMBL4071 P08311 Cathepsin G 95.66% 94.64%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 95.58% 94.45%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 94.22% 96.47%
CHEMBL333 P08253 Matrix metalloproteinase-2 93.98% 96.31%
CHEMBL3060 Q9Y345 Glycine transporter 2 92.31% 99.17%
CHEMBL4581 P52732 Kinesin-like protein 1 92.29% 93.18%
CHEMBL5805 Q9NR97 Toll-like receptor 8 92.21% 96.25%
CHEMBL3392948 Q9NP59 Solute carrier family 40 member 1 91.54% 95.00%
CHEMBL2096618 P11274 Bcr/Abl fusion protein 89.50% 85.83%
CHEMBL253 P34972 Cannabinoid CB2 receptor 89.14% 97.25%
CHEMBL220 P22303 Acetylcholinesterase 89.02% 94.45%
CHEMBL1937 Q92769 Histone deacetylase 2 88.89% 94.75%
CHEMBL2492 P36544 Neuronal acetylcholine receptor protein alpha-7 subunit 88.73% 88.42%
CHEMBL5608 Q16288 NT-3 growth factor receptor 88.48% 95.89%
CHEMBL1293249 Q13887 Kruppel-like factor 5 88.46% 86.33%
CHEMBL3137262 O60341 LSD1/CoREST complex 88.30% 97.09%
CHEMBL4588 P22894 Matrix metalloproteinase 8 88.11% 94.66%
CHEMBL2072 P35499 Sodium channel protein type IV alpha subunit 87.69% 92.32%
CHEMBL1806 P11388 DNA topoisomerase II alpha 86.47% 89.00%
CHEMBL3004 P33527 Multidrug resistance-associated protein 1 85.90% 96.37%
CHEMBL1949 P62937 Cyclophilin A 85.23% 98.57%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 83.75% 99.23%
CHEMBL1781 P11387 DNA topoisomerase I 83.55% 97.00%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 83.21% 96.90%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 83.15% 92.62%
CHEMBL4227 P25090 Lipoxin A4 receptor 82.52% 100.00%
CHEMBL255 P29275 Adenosine A2b receptor 82.39% 98.59%
CHEMBL3384 Q16512 Protein kinase N1 81.20% 80.71%
CHEMBL1795139 Q8IU80 Transmembrane protease serine 6 81.20% 98.33%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 80.71% 96.00%
CHEMBL5896 O75164 Lysine-specific demethylase 4A 80.54% 99.09%
CHEMBL1744525 P43490 Nicotinamide phosphoribosyltransferase 80.39% 96.25%
CHEMBL3155 P34969 Serotonin 7 (5-HT7) receptor 80.18% 90.71%

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 102439065
LOTUS LTS0165389
wikiData Q77625238