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TL 119

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 90ef32c4-758b-48c9-8eed-b223b28f7f80
Taxonomy Organic acids and derivatives > Peptidomimetics > Depsipeptides > Cyclic depsipeptides
IUPAC Name 2-[(2-acetamido-3-phenylpropanoyl)amino]-N-[1-[[(3E)-3-ethylidene-6,13-dimethyl-2,5,8,11-tetraoxo-9-propan-2-yl-1-oxa-4,7,10-triazacyclotridec-12-yl]amino]-1-oxo-3-phenylpropan-2-yl]-4-methylpentanamide
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C42H57N7O9/c1-9-30-42(57)58-26(7)35(41(56)48-34(24(4)5)40(55)43-25(6)36(51)45-30)49-39(54)33(22-29-18-14-11-15-19-29)47-37(52)31(20-23(2)3)46-38(53)32(44-27(8)50)21-28-16-12-10-13-17-28/h9-19,23-26,31-35H,20-22H2,1-8H3,(H,43,55)(H,44,50)(H,45,51)(H,46,53)(H,47,52)(H,48,56)(H,49,54)/b30-9+
InChI Key SGGJJTTZBRPIKP-OOEWDAAOSA-N
Popularity 3 references in papers

Physical and Chemical Properties

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Molecular Formula C42H57N7O9
Molecular Weight 803.90 g/mol
Exact Mass 803.42177642 g/mol
Topological Polar Surface Area (TPSA) 230.00 Ų
XlogP 4.10
Atomic LogP (AlogP) 1.09
H-Bond Acceptor 9
H-Bond Donor 7
Rotatable Bonds 14

Synonyms

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55599-68-3
2-[(2-acetamido-3-phenylpropanoyl)amino]-N-[1-[[(3E)-3-ethylidene-6,13-dimethyl-2,5,8,11-tetraoxo-9-propan-2-yl-1-oxa-4,7,10-triazacyclotridec-12-yl]amino]-1-oxo-3-phenylpropan-2-yl]-4-methylpentanamide
Antibiotic A 3302B
TL 119
A-3309-B
TL-119
Antibiotic A 3302A, 1-(N-acetyl-D-phenylalanine)-
N-Acetylphenylalanylleucylphenylalanylthreonylvalylalanyl-2-amino-2-butenoic acid, lambda-lactone

2D Structure

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2D Structure of TL 119

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9622 96.22%
Caco-2 - 0.8607 86.07%
Blood Brain Barrier - 0.7500 75.00%
Human oral bioavailability - 0.6143 61.43%
Subcellular localzation Mitochondria 0.4887 48.87%
OATP2B1 inhibitior + 0.7152 71.52%
OATP1B1 inhibitior + 0.8496 84.96%
OATP1B3 inhibitior + 0.9256 92.56%
MATE1 inhibitior - 0.8600 86.00%
OCT2 inhibitior - 0.9818 98.18%
BSEP inhibitior + 0.9761 97.61%
P-glycoprotein inhibitior + 0.7916 79.16%
P-glycoprotein substrate + 0.8784 87.84%
CYP3A4 substrate + 0.6668 66.68%
CYP2C9 substrate + 0.5928 59.28%
CYP2D6 substrate - 0.8849 88.49%
CYP3A4 inhibition + 0.6798 67.98%
CYP2C9 inhibition - 0.6982 69.82%
CYP2C19 inhibition - 0.6897 68.97%
CYP2D6 inhibition - 0.9135 91.35%
CYP1A2 inhibition - 0.8390 83.90%
CYP2C8 inhibition + 0.5244 52.44%
CYP inhibitory promiscuity + 0.5437 54.37%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.7911 79.11%
Carcinogenicity (trinary) Non-required 0.5113 51.13%
Eye corrosion - 0.9893 98.93%
Eye irritation - 0.9134 91.34%
Skin irritation - 0.8000 80.00%
Skin corrosion - 0.9441 94.41%
Ames mutagenesis - 0.5900 59.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7843 78.43%
Micronuclear + 0.7900 79.00%
Hepatotoxicity + 0.5782 57.82%
skin sensitisation - 0.8609 86.09%
Respiratory toxicity + 0.7556 75.56%
Reproductive toxicity + 0.8222 82.22%
Mitochondrial toxicity + 0.7750 77.50%
Nephrotoxicity + 0.5000 50.00%
Acute Oral Toxicity (c) III 0.5798 57.98%
Estrogen receptor binding + 0.7926 79.26%
Androgen receptor binding + 0.6974 69.74%
Thyroid receptor binding + 0.6235 62.35%
Glucocorticoid receptor binding + 0.7306 73.06%
Aromatase binding + 0.5924 59.24%
PPAR gamma + 0.7629 76.29%
Honey bee toxicity - 0.7671 76.71%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity + 0.5400 54.00%
Fish aquatic toxicity + 0.9744 97.44%

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 99.92% 96.61%
CHEMBL2581 P07339 Cathepsin D 99.67% 98.95%
CHEMBL221 P23219 Cyclooxygenase-1 98.69% 90.17%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 96.59% 91.11%
CHEMBL4072 P07858 Cathepsin B 95.73% 93.67%
CHEMBL2693 Q9UIQ6 Cystinyl aminopeptidase 94.46% 97.64%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 93.25% 95.56%
CHEMBL3359 P21462 Formyl peptide receptor 1 92.65% 93.56%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 92.55% 96.09%
CHEMBL1255126 O15151 Protein Mdm4 90.86% 90.20%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 89.70% 97.14%
CHEMBL3060 Q9Y345 Glycine transporter 2 86.27% 99.17%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 85.25% 95.50%
CHEMBL5103 Q969S8 Histone deacetylase 10 84.12% 90.08%
CHEMBL1795139 Q8IU80 Transmembrane protease serine 6 84.11% 98.33%
CHEMBL216 P11229 Muscarinic acetylcholine receptor M1 83.71% 94.23%
CHEMBL3830 Q2M2I8 Adaptor-associated kinase 83.67% 83.10%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 83.59% 96.47%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 82.48% 93.00%
CHEMBL2553 Q15418 Ribosomal protein S6 kinase alpha 1 82.41% 85.11%
CHEMBL4227 P25090 Lipoxin A4 receptor 82.30% 100.00%
CHEMBL5966 P55899 IgG receptor FcRn large subunit p51 81.70% 90.93%
CHEMBL2288 Q13526 Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 81.54% 91.71%
CHEMBL259 P32245 Melanocortin receptor 4 80.51% 95.38%

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 6441696
LOTUS LTS0120262
wikiData Q105252299