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Methyl 3-[3-[(6-chloro-7,9-dimethyl-8,10-dioxo-2,5,7,9-tetrazabicyclo[4.2.2]decan-1-yl)methyl]indol-1-yl]-15-methyl-13,16-dioxo-17-thia-10,12,15-triazapentacyclo[12.2.1.01,12.03,11.04,9]heptadeca-4,6,8-triene-14-carboxylate

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 62608499-8fe3-48ef-9232-b34d41a17b3e
Taxonomy Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Cyclic peptides
IUPAC Name methyl 3-[3-[(6-chloro-7,9-dimethyl-8,10-dioxo-2,5,7,9-tetrazabicyclo[4.2.2]decan-1-yl)methyl]indol-1-yl]-15-methyl-13,16-dioxo-17-thia-10,12,15-triazapentacyclo[12.2.1.01,12.03,11.04,9]heptadeca-4,6,8-triene-14-carboxylate
SMILES (Canonical) CN1C(=O)C2(NCCNC1(C(=O)N2C)CC3=CN(C4=CC=CC=C43)C56CC78C(=O)N(C(S7)(C(=O)N8C5NC9=CC=CC=C69)C(=O)OC)C)Cl
SMILES (Isomeric) CN1C(=O)C2(NCCNC1(C(=O)N2C)CC3=CN(C4=CC=CC=C43)C56CC78C(=O)N(C(S7)(C(=O)N8C5NC9=CC=CC=C69)C(=O)OC)C)Cl
InChI InChI=1S/C33H33ClN8O6S/c1-38-27(46)33(34)36-14-13-35-30(38,24(43)40(33)3)15-18-16-41(22-12-8-5-9-19(18)22)29-17-31-25(44)39(2)32(49-31,28(47)48-4)26(45)42(31)23(29)37-21-11-7-6-10-20(21)29/h5-12,16,23,35-37H,13-15,17H2,1-4H3
InChI Key ZJAMJWFUUCXRPN-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C33H33ClN8O6S
Molecular Weight 705.20 g/mol
Exact Mass 704.1932297 g/mol
Topological Polar Surface Area (TPSA) 174.00 Ų
XlogP 1.40
Atomic LogP (AlogP) 0.41
H-Bond Acceptor 11
H-Bond Donor 3
Rotatable Bonds 4

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of Methyl 3-[3-[(6-chloro-7,9-dimethyl-8,10-dioxo-2,5,7,9-tetrazabicyclo[4.2.2]decan-1-yl)methyl]indol-1-yl]-15-methyl-13,16-dioxo-17-thia-10,12,15-triazapentacyclo[12.2.1.01,12.03,11.04,9]heptadeca-4,6,8-triene-14-carboxylate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9354 93.54%
Caco-2 - 0.8410 84.10%
Blood Brain Barrier - 0.7250 72.50%
Human oral bioavailability - 0.5000 50.00%
Subcellular localzation Lysosomes 0.5181 51.81%
OATP2B1 inhibitior - 0.5692 56.92%
OATP1B1 inhibitior + 0.8418 84.18%
OATP1B3 inhibitior + 0.9342 93.42%
MATE1 inhibitior - 0.8200 82.00%
OCT2 inhibitior - 0.7321 73.21%
BSEP inhibitior + 0.9787 97.87%
P-glycoprotein inhibitior + 0.8140 81.40%
P-glycoprotein substrate + 0.7589 75.89%
CYP3A4 substrate + 0.7462 74.62%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8184 81.84%
CYP3A4 inhibition + 0.7002 70.02%
CYP2C9 inhibition + 0.7220 72.20%
CYP2C19 inhibition + 0.5882 58.82%
CYP2D6 inhibition - 0.7908 79.08%
CYP1A2 inhibition - 0.6624 66.24%
CYP2C8 inhibition + 0.6609 66.09%
CYP inhibitory promiscuity + 0.5633 56.33%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.7400 74.00%
Carcinogenicity (trinary) Non-required 0.5831 58.31%
Eye corrosion - 0.9841 98.41%
Eye irritation - 0.9234 92.34%
Skin irritation - 0.7606 76.06%
Skin corrosion - 0.9279 92.79%
Ames mutagenesis + 0.5900 59.00%
Human Ether-a-go-go-Related Gene inhibition + 0.8184 81.84%
Micronuclear + 0.9100 91.00%
Hepatotoxicity + 0.6750 67.50%
skin sensitisation - 0.8394 83.94%
Respiratory toxicity + 0.8556 85.56%
Reproductive toxicity + 0.9333 93.33%
Mitochondrial toxicity + 0.9750 97.50%
Nephrotoxicity - 0.7055 70.55%
Acute Oral Toxicity (c) III 0.5759 57.59%
Estrogen receptor binding + 0.8227 82.27%
Androgen receptor binding + 0.7872 78.72%
Thyroid receptor binding + 0.7016 70.16%
Glucocorticoid receptor binding + 0.7299 72.99%
Aromatase binding + 0.6072 60.72%
PPAR gamma + 0.7117 71.17%
Honey bee toxicity - 0.7492 74.92%
Biodegradation - 0.9000 90.00%
Crustacea aquatic toxicity + 0.5500 55.00%
Fish aquatic toxicity + 0.9914 99.14%

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
CHEMBL240 Q12809 HERG 99.34% 89.76%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.35% 96.09%
CHEMBL1914 P06276 Butyrylcholinesterase 97.94% 95.00%
CHEMBL2581 P07339 Cathepsin D 97.94% 98.95%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 96.98% 91.11%
CHEMBL335 P18031 Protein-tyrosine phosphatase 1B 95.93% 95.17%
CHEMBL255 P29275 Adenosine A2b receptor 95.66% 98.59%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 95.42% 85.14%
CHEMBL3192 Q9BY41 Histone deacetylase 8 95.33% 93.99%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 94.78% 95.56%
CHEMBL4208 P20618 Proteasome component C5 93.50% 90.00%
CHEMBL3524 P56524 Histone deacetylase 4 92.22% 92.97%
CHEMBL5103 Q969S8 Histone deacetylase 10 91.71% 90.08%
CHEMBL4040 P28482 MAP kinase ERK2 90.40% 83.82%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 90.04% 92.62%
CHEMBL1937 Q92769 Histone deacetylase 2 89.39% 94.75%
CHEMBL228 P31645 Serotonin transporter 89.25% 95.51%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 89.21% 99.23%
CHEMBL4145 Q9UKV0 Histone deacetylase 9 88.17% 85.49%
CHEMBL1293249 Q13887 Kruppel-like factor 5 88.07% 86.33%
CHEMBL4072 P07858 Cathepsin B 87.31% 93.67%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 86.30% 93.00%
CHEMBL5028 O14672 ADAM10 85.89% 97.50%
CHEMBL4588 P22894 Matrix metalloproteinase 8 84.98% 94.66%
CHEMBL4531 P17931 Galectin-3 84.84% 96.90%
CHEMBL1806 P11388 DNA topoisomerase II alpha 82.85% 89.00%
CHEMBL1741221 Q9Y4P1 Cysteine protease ATG4B 81.34% 87.50%
CHEMBL3430907 Q96GD4 Aurora kinase B/Inner centromere protein 81.20% 97.50%
CHEMBL2096618 P11274 Bcr/Abl fusion protein 80.78% 85.83%
CHEMBL2716 Q8WUI4 Histone deacetylase 7 80.08% 89.44%

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 163036364
LOTUS LTS0055894
wikiData Q104202452