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N-[2-butan-2-yl-5-[(3-chloro-4-methoxyphenyl)methyl]-15-[3-(diaminomethylideneamino)propyl]-21-methoxy-4,11-dimethyl-3,6,9,13,16,22-hexaoxo-8-propan-2-yl-10-oxa-1,4,7,14,17-pentazabicyclo[16.3.1]docosan-12-yl]-2,3-dihydroxypropanamide

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 cecac516-5d10-4585-8825-f4ab7f86f897
Taxonomy Organic acids and derivatives > Peptidomimetics > Depsipeptides > Cyclic depsipeptides
IUPAC Name N-[2-butan-2-yl-5-[(3-chloro-4-methoxyphenyl)methyl]-15-[3-(diaminomethylideneamino)propyl]-21-methoxy-4,11-dimethyl-3,6,9,13,16,22-hexaoxo-8-propan-2-yl-10-oxa-1,4,7,14,17-pentazabicyclo[16.3.1]docosan-12-yl]-2,3-dihydroxypropanamide
SMILES (Canonical) CCC(C)C1C(=O)N(C(C(=O)NC(C(=O)OC(C(C(=O)NC(C(=O)NC2CCC(N1C2=O)OC)CCCN=C(N)N)NC(=O)C(CO)O)C)C(C)C)CC3=CC(=C(C=C3)OC)Cl)C
SMILES (Isomeric) CCC(C)C1C(=O)N(C(C(=O)NC(C(=O)OC(C(C(=O)NC(C(=O)NC2CCC(N1C2=O)OC)CCCN=C(N)N)NC(=O)C(CO)O)C)C(C)C)CC3=CC(=C(C=C3)OC)Cl)C
InChI InChI=1S/C41H64ClN9O12/c1-9-21(4)33-39(59)50(6)27(18-23-12-14-29(61-7)24(42)17-23)35(55)48-31(20(2)3)40(60)63-22(5)32(49-36(56)28(53)19-52)37(57)46-25(11-10-16-45-41(43)44)34(54)47-26-13-15-30(62-8)51(33)38(26)58/h12,14,17,20-22,25-28,30-33,52-53H,9-11,13,15-16,18-19H2,1-8H3,(H,46,57)(H,47,54)(H,48,55)(H,49,56)(H4,43,44,45)
InChI Key LURNUBHCAYLVKT-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C41H64ClN9O12
Molecular Weight 910.50 g/mol
Exact Mass 909.4362962 g/mol
Topological Polar Surface Area (TPSA) 307.00 Ų
XlogP 1.50
Atomic LogP (AlogP) -1.32
H-Bond Acceptor 13
H-Bond Donor 8
Rotatable Bonds 14

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of N-[2-butan-2-yl-5-[(3-chloro-4-methoxyphenyl)methyl]-15-[3-(diaminomethylideneamino)propyl]-21-methoxy-4,11-dimethyl-3,6,9,13,16,22-hexaoxo-8-propan-2-yl-10-oxa-1,4,7,14,17-pentazabicyclo[16.3.1]docosan-12-yl]-2,3-dihydroxypropanamide

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.6164 61.64%
Caco-2 - 0.8577 85.77%
Blood Brain Barrier - 0.8750 87.50%
Human oral bioavailability - 0.5857 58.57%
Subcellular localzation Lysosomes 0.6616 66.16%
OATP2B1 inhibitior - 0.5784 57.84%
OATP1B1 inhibitior + 0.8169 81.69%
OATP1B3 inhibitior + 0.9337 93.37%
MATE1 inhibitior - 0.7800 78.00%
OCT2 inhibitior - 0.7750 77.50%
BSEP inhibitior + 0.8571 85.71%
P-glycoprotein inhibitior + 0.7535 75.35%
P-glycoprotein substrate + 0.8787 87.87%
CYP3A4 substrate + 0.7433 74.33%
CYP2C9 substrate - 0.8103 81.03%
CYP2D6 substrate - 0.8373 83.73%
CYP3A4 inhibition - 0.8519 85.19%
CYP2C9 inhibition - 0.7598 75.98%
CYP2C19 inhibition - 0.7484 74.84%
CYP2D6 inhibition - 0.8346 83.46%
CYP1A2 inhibition - 0.7987 79.87%
CYP2C8 inhibition + 0.8142 81.42%
CYP inhibitory promiscuity - 0.9628 96.28%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 0.6800 68.00%
Carcinogenicity (trinary) Non-required 0.5727 57.27%
Eye corrosion - 0.9813 98.13%
Eye irritation - 0.9078 90.78%
Skin irritation - 0.7627 76.27%
Skin corrosion - 0.9196 91.96%
Ames mutagenesis - 0.5524 55.24%
Human Ether-a-go-go-Related Gene inhibition - 0.3659 36.59%
Micronuclear + 0.8600 86.00%
Hepatotoxicity + 0.5033 50.33%
skin sensitisation - 0.8302 83.02%
Respiratory toxicity + 0.7556 75.56%
Reproductive toxicity + 0.9556 95.56%
Mitochondrial toxicity + 0.8750 87.50%
Nephrotoxicity - 0.6124 61.24%
Acute Oral Toxicity (c) III 0.5930 59.30%
Estrogen receptor binding + 0.8299 82.99%
Androgen receptor binding + 0.6914 69.14%
Thyroid receptor binding + 0.6117 61.17%
Glucocorticoid receptor binding + 0.5952 59.52%
Aromatase binding + 0.6603 66.03%
PPAR gamma + 0.7815 78.15%
Honey bee toxicity - 0.7020 70.20%
Biodegradation - 0.7500 75.00%
Crustacea aquatic toxicity + 0.5400 54.00%
Fish aquatic toxicity + 0.7162 71.62%

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
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 99.85% 96.09%
CHEMBL4040 P28482 MAP kinase ERK2 99.71% 83.82%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 99.60% 94.45%
CHEMBL2581 P07339 Cathepsin D 99.14% 98.95%
CHEMBL3837 P07711 Cathepsin L 98.38% 96.61%
CHEMBL4072 P07858 Cathepsin B 97.51% 93.67%
CHEMBL5608 Q16288 NT-3 growth factor receptor 96.37% 95.89%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 95.63% 91.11%
CHEMBL3060 Q9Y345 Glycine transporter 2 95.57% 99.17%
CHEMBL1293249 Q13887 Kruppel-like factor 5 94.18% 86.33%
CHEMBL1907605 P24864 Cyclin-dependent kinase 2/cyclin E1 94.17% 92.88%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 90.65% 97.14%
CHEMBL2413 P32246 C-C chemokine receptor type 1 90.64% 89.50%
CHEMBL1949 P62937 Cyclophilin A 90.20% 98.57%
CHEMBL3492 P49721 Proteasome Macropain subunit 90.00% 90.24%
CHEMBL253 P34972 Cannabinoid CB2 receptor 89.63% 97.25%
CHEMBL3976 Q9UHL4 Dipeptidyl peptidase II 89.57% 92.29%
CHEMBL3137262 O60341 LSD1/CoREST complex 89.52% 97.09%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 89.49% 93.03%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 88.64% 96.00%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 88.49% 95.56%
CHEMBL4016 P42262 Glutamate receptor ionotropic, AMPA 2 88.38% 86.92%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 88.24% 96.90%
CHEMBL4588 P22894 Matrix metalloproteinase 8 87.17% 94.66%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 86.92% 93.00%
CHEMBL5555 O00767 Acyl-CoA desaturase 86.63% 97.50%
CHEMBL4208 P20618 Proteasome component C5 86.21% 90.00%
CHEMBL255 P29275 Adenosine A2b receptor 85.86% 98.59%
CHEMBL340 P08684 Cytochrome P450 3A4 85.69% 91.19%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 85.52% 95.89%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 85.44% 90.71%
CHEMBL2443 P49862 Kallikrein 7 85.09% 94.00%
CHEMBL2335 P42785 Lysosomal Pro-X carboxypeptidase 84.95% 100.00%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 84.69% 91.24%
CHEMBL2096618 P11274 Bcr/Abl fusion protein 84.23% 85.83%
CHEMBL2563 Q9UQL6 Histone deacetylase 5 83.46% 89.67%
CHEMBL261 P00915 Carbonic anhydrase I 83.16% 96.76%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 81.95% 95.50%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 81.80% 94.00%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 81.38% 85.14%

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 74976118
LOTUS LTS0032334
wikiData Q104171344