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[4-[7-[(2-chloro-1H-indol-3-yl)methyl]-3-methoxy-8,10,13,15,17,18-hexamethyl-2,6,9,12-tetraoxo-1-oxa-5,8,11-triazacyclooctadec-15-en-4-yl]phenyl] dihydrogen phosphate

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 95268a61-ab01-4929-8fc9-80a69ba8016d
Taxonomy Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Dipeptides
IUPAC Name [4-[7-[(2-chloro-1H-indol-3-yl)methyl]-3-methoxy-8,10,13,15,17,18-hexamethyl-2,6,9,12-tetraoxo-1-oxa-5,8,11-triazacyclooctadec-15-en-4-yl]phenyl] dihydrogen phosphate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C36H46ClN4O10P/c1-19-16-20(2)23(5)50-36(45)31(49-7)30(24-12-14-25(15-13-24)51-52(46,47)48)40-34(43)29(18-27-26-10-8-9-11-28(26)39-32(27)37)41(6)35(44)22(4)38-33(42)21(3)17-19/h8-16,20-23,29-31,39H,17-18H2,1-7H3,(H,38,42)(H,40,43)(H2,46,47,48)
InChI Key MMDULLAOZKKTLT-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C36H46ClN4O10P
Molecular Weight 761.20 g/mol
Exact Mass 760.2640084 g/mol
Topological Polar Surface Area (TPSA) 197.00 Ų
XlogP 3.90
Atomic LogP (AlogP) 4.59
H-Bond Acceptor 8
H-Bond Donor 5
Rotatable Bonds 6

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [4-[7-[(2-chloro-1H-indol-3-yl)methyl]-3-methoxy-8,10,13,15,17,18-hexamethyl-2,6,9,12-tetraoxo-1-oxa-5,8,11-triazacyclooctadec-15-en-4-yl]phenyl] dihydrogen phosphate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9146 91.46%
Caco-2 - 0.8364 83.64%
Blood Brain Barrier - 0.6000 60.00%
Human oral bioavailability - 0.6000 60.00%
Subcellular localzation Mitochondria 0.3894 38.94%
OATP2B1 inhibitior + 0.7147 71.47%
OATP1B1 inhibitior + 0.7538 75.38%
OATP1B3 inhibitior + 0.9299 92.99%
MATE1 inhibitior - 0.8400 84.00%
OCT2 inhibitior - 0.8044 80.44%
BSEP inhibitior + 0.9816 98.16%
P-glycoprotein inhibitior + 0.7916 79.16%
P-glycoprotein substrate + 0.7335 73.35%
CYP3A4 substrate + 0.7559 75.59%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8473 84.73%
CYP3A4 inhibition + 0.5839 58.39%
CYP2C9 inhibition - 0.6301 63.01%
CYP2C19 inhibition - 0.5961 59.61%
CYP2D6 inhibition - 0.8385 83.85%
CYP1A2 inhibition - 0.7110 71.10%
CYP2C8 inhibition + 0.7474 74.74%
CYP inhibitory promiscuity + 0.6525 65.25%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.7800 78.00%
Carcinogenicity (trinary) Non-required 0.4713 47.13%
Eye corrosion - 0.9799 97.99%
Eye irritation - 0.9241 92.41%
Skin irritation - 0.7648 76.48%
Skin corrosion - 0.9196 91.96%
Ames mutagenesis + 0.5200 52.00%
Human Ether-a-go-go-Related Gene inhibition + 0.6475 64.75%
Micronuclear + 0.8300 83.00%
Hepatotoxicity + 0.5682 56.82%
skin sensitisation - 0.8443 84.43%
Respiratory toxicity + 0.7333 73.33%
Reproductive toxicity + 0.8778 87.78%
Mitochondrial toxicity + 0.9000 90.00%
Nephrotoxicity + 0.5081 50.81%
Acute Oral Toxicity (c) III 0.5458 54.58%
Estrogen receptor binding + 0.8015 80.15%
Androgen receptor binding + 0.8041 80.41%
Thyroid receptor binding + 0.6352 63.52%
Glucocorticoid receptor binding + 0.7664 76.64%
Aromatase binding + 0.6106 61.06%
PPAR gamma + 0.7623 76.23%
Honey bee toxicity - 0.6236 62.36%
Biodegradation - 0.8500 85.00%
Crustacea aquatic toxicity + 0.5400 54.00%
Fish aquatic toxicity + 0.9969 99.69%

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
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 98.42% 95.56%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.33% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 96.63% 91.11%
CHEMBL2581 P07339 Cathepsin D 96.33% 98.95%
CHEMBL2288 Q13526 Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 95.27% 91.71%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 94.89% 85.14%
CHEMBL3137262 O60341 LSD1/CoREST complex 94.29% 97.09%
CHEMBL5103 Q969S8 Histone deacetylase 10 92.76% 90.08%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 92.63% 94.45%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 92.32% 94.00%
CHEMBL255 P29275 Adenosine A2b receptor 91.05% 98.59%
CHEMBL4208 P20618 Proteasome component C5 90.16% 90.00%
CHEMBL4016 P42262 Glutamate receptor ionotropic, AMPA 2 88.30% 86.92%
CHEMBL3310 Q96DB2 Histone deacetylase 11 87.14% 88.56%
CHEMBL3401 O75469 Pregnane X receptor 87.03% 94.73%
CHEMBL2094127 P06493 Cyclin-dependent kinase 1/cyclin B 87.00% 96.00%
CHEMBL1806 P11388 DNA topoisomerase II alpha 85.68% 89.00%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 84.02% 99.23%
CHEMBL253 P34972 Cannabinoid CB2 receptor 82.40% 97.25%
CHEMBL2095226 P05556 Integrin alpha-5/beta-1 82.20% 96.39%
CHEMBL1293249 Q13887 Kruppel-like factor 5 82.11% 86.33%
CHEMBL1907 P15144 Aminopeptidase N 82.03% 93.31%
CHEMBL5608 Q16288 NT-3 growth factor receptor 81.94% 95.89%
CHEMBL2335 P42785 Lysosomal Pro-X carboxypeptidase 81.56% 100.00%

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 162907557
LOTUS LTS0224199
wikiData Q104171828