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(1S,3S,14S)-14-(hydroxymethyl)-3-[3-[[(4S)-4-(hydroxymethyl)-5,7-dimethyl-6,8-dioxo-2,3-dithia-5,7-diazabicyclo[2.2.2]octan-1-yl]methyl]indol-1-yl]-18-methyl-15,16-dithia-10,12,18-triazapentacyclo[12.2.2.01,12.03,11.04,9]octadeca-4,6,8-triene-13,17-dione

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 4241dac4-352d-45d3-b9b7-3e0e4ecf55d9
Taxonomy Organoheterocyclic compounds > Indoles and derivatives > Pyrroloindoles
IUPAC Name (1S,3S,14S)-14-(hydroxymethyl)-3-[3-[[(4S)-4-(hydroxymethyl)-5,7-dimethyl-6,8-dioxo-2,3-dithia-5,7-diazabicyclo[2.2.2]octan-1-yl]methyl]indol-1-yl]-18-methyl-15,16-dithia-10,12,18-triazapentacyclo[12.2.2.01,12.03,11.04,9]octadeca-4,6,8-triene-13,17-dione
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C31H30N6O6S4/c1-33-25(42)30(15-38)34(2)23(40)28(33,44-46-30)12-17-13-36(21-11-7-4-8-18(17)21)27-14-29-24(41)35(3)31(16-39,47-45-29)26(43)37(29)22(27)32-20-10-6-5-9-19(20)27/h4-11,13,22,32,38-39H,12,14-16H2,1-3H3/t22?,27-,28?,29-,30-,31-/m0/s1
InChI Key ZRZWBWPDBOVIGQ-VSAZMCCQSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C31H30N6O6S4
Molecular Weight 710.90 g/mol
Exact Mass 710.11096739 g/mol
Topological Polar Surface Area (TPSA) 240.00 Ų
XlogP 1.90
Atomic LogP (AlogP) 1.87
H-Bond Acceptor 12
H-Bond Donor 3
Rotatable Bonds 5

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (1S,3S,14S)-14-(hydroxymethyl)-3-[3-[[(4S)-4-(hydroxymethyl)-5,7-dimethyl-6,8-dioxo-2,3-dithia-5,7-diazabicyclo[2.2.2]octan-1-yl]methyl]indol-1-yl]-18-methyl-15,16-dithia-10,12,18-triazapentacyclo[12.2.2.01,12.03,11.04,9]octadeca-4,6,8-triene-13,17-dione

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.7893 78.93%
Caco-2 - 0.8461 84.61%
Blood Brain Barrier - 0.6250 62.50%
Human oral bioavailability + 0.6000 60.00%
Subcellular localzation Mitochondria 0.4908 49.08%
OATP2B1 inhibitior - 0.5668 56.68%
OATP1B1 inhibitior + 0.8530 85.30%
OATP1B3 inhibitior + 0.9337 93.37%
MATE1 inhibitior - 0.8800 88.00%
OCT2 inhibitior - 0.8359 83.59%
BSEP inhibitior + 0.9920 99.20%
P-glycoprotein inhibitior + 0.7566 75.66%
P-glycoprotein substrate + 0.6816 68.16%
CYP3A4 substrate + 0.7063 70.63%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8102 81.02%
CYP3A4 inhibition + 0.5733 57.33%
CYP2C9 inhibition + 0.5000 50.00%
CYP2C19 inhibition - 0.6688 66.88%
CYP2D6 inhibition - 0.8774 87.74%
CYP1A2 inhibition - 0.8172 81.72%
CYP2C8 inhibition - 0.6784 67.84%
CYP inhibitory promiscuity - 0.7811 78.11%
UGT catelyzed + 0.9000 90.00%
Carcinogenicity (binary) - 0.8100 81.00%
Carcinogenicity (trinary) Non-required 0.6095 60.95%
Eye corrosion - 0.9839 98.39%
Eye irritation - 0.9193 91.93%
Skin irritation - 0.7680 76.80%
Skin corrosion - 0.9272 92.72%
Ames mutagenesis + 0.6500 65.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7887 78.87%
Micronuclear + 0.8800 88.00%
Hepatotoxicity + 0.6750 67.50%
skin sensitisation - 0.8407 84.07%
Respiratory toxicity + 0.8333 83.33%
Reproductive toxicity + 0.8111 81.11%
Mitochondrial toxicity + 0.9750 97.50%
Nephrotoxicity - 0.6205 62.05%
Acute Oral Toxicity (c) II 0.7300 73.00%
Estrogen receptor binding + 0.8266 82.66%
Androgen receptor binding + 0.7800 78.00%
Thyroid receptor binding + 0.6903 69.03%
Glucocorticoid receptor binding + 0.7597 75.97%
Aromatase binding + 0.6637 66.37%
PPAR gamma + 0.7349 73.49%
Honey bee toxicity - 0.8683 86.83%
Biodegradation - 0.9750 97.50%
Crustacea aquatic toxicity - 0.5500 55.00%
Fish aquatic toxicity + 0.9369 93.69%

Targets

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Proven Targets:

CHEMBL ID UniProt ID Name Min activity Assay type Source
CHEMBL3885588 Q09472 Histone acetyltransferase p300/Hypoxia-inducible factor 1-alpha 540 nM
 IC50
 via Super-PRED

Predicted Targets (via Super-PRED):

CHEMBL ID UniProt ID Name Probability Model accuracy
CHEMBL2581 P07339 Cathepsin D 99.03% 98.95%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 97.56% 95.56%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.39% 96.09%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 97.21% 85.14%
CHEMBL5103 Q969S8 Histone deacetylase 10 96.54% 90.08%
CHEMBL3524 P56524 Histone deacetylase 4 96.53% 92.97%
CHEMBL3192 Q9BY41 Histone deacetylase 8 96.52% 93.99%
CHEMBL1937 Q92769 Histone deacetylase 2 96.44% 94.75%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 95.20% 91.11%
CHEMBL228 P31645 Serotonin transporter 90.85% 95.51%
CHEMBL1806 P11388 DNA topoisomerase II alpha 90.81% 89.00%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 90.70% 99.23%
CHEMBL325 Q13547 Histone deacetylase 1 90.33% 95.92%
CHEMBL4145 Q9UKV0 Histone deacetylase 9 90.12% 85.49%
CHEMBL3310 Q96DB2 Histone deacetylase 11 89.61% 88.56%
CHEMBL255 P29275 Adenosine A2b receptor 88.94% 98.59%
CHEMBL4208 P20618 Proteasome component C5 87.61% 90.00%
CHEMBL299 P17252 Protein kinase C alpha 87.36% 98.03%
CHEMBL1914 P06276 Butyrylcholinesterase 86.42% 95.00%
CHEMBL253 P34972 Cannabinoid CB2 receptor 84.55% 97.25%
CHEMBL202 P00374 Dihydrofolate reductase 84.04% 89.92%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 83.39% 93.00%
CHEMBL230 P35354 Cyclooxygenase-2 82.52% 89.63%
CHEMBL4531 P17931 Galectin-3 80.10% 96.90%
CHEMBL2095226 P05556 Integrin alpha-5/beta-1 80.01% 96.39%

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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Cross-Links

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PubChem 101603333
LOTUS LTS0275152
wikiData Q104394243