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7,20-Dichloro-11,15-dihydroxy-23-methoxy-13-methyl-3,13,16-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1(23),2(10),4(9),5,7,17(22),18,20-octaene-12,14-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 b57668fb-1646-4103-8dc1-4c8ddb8454c9
Taxonomy Organoheterocyclic compounds > Indoles and derivatives > Pyridoindoles > Beta carbolines
IUPAC Name 7,20-dichloro-11,15-dihydroxy-23-methoxy-13-methyl-3,13,16-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1(23),2(10),4(9),5,7,17(22),18,20-octaene-12,14-dione
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C22H15Cl2N3O5/c1-26-19(28)21(30)15-11-7-9(23)3-5-13(11)25-16(15)17-18(32-2)12-8-10(24)4-6-14(12)27(17)22(21,31)20(26)29/h3-8,25,30-31H,1-2H3
InChI Key BCFVHVKRKHBTGK-UHFFFAOYSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C22H15Cl2N3O5
Molecular Weight 472.30 g/mol
Exact Mass 471.0388760 g/mol
Topological Polar Surface Area (TPSA) 108.00 Ų
XlogP 2.40
Atomic LogP (AlogP) 2.95
H-Bond Acceptor 6
H-Bond Donor 3
Rotatable Bonds 1

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 7,20-Dichloro-11,15-dihydroxy-23-methoxy-13-methyl-3,13,16-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1(23),2(10),4(9),5,7,17(22),18,20-octaene-12,14-dione

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.8235 82.35%
Caco-2 - 0.6274 62.74%
Blood Brain Barrier - 0.7000 70.00%
Human oral bioavailability + 0.6714 67.14%
Subcellular localzation Mitochondria 0.4555 45.55%
OATP2B1 inhibitior - 0.7163 71.63%
OATP1B1 inhibitior + 0.8612 86.12%
OATP1B3 inhibitior + 0.9398 93.98%
MATE1 inhibitior - 0.8600 86.00%
OCT2 inhibitior - 0.9250 92.50%
BSEP inhibitior + 0.8613 86.13%
P-glycoprotein inhibitior - 0.4833 48.33%
P-glycoprotein substrate - 0.5371 53.71%
CYP3A4 substrate + 0.6993 69.93%
CYP2C9 substrate - 0.7958 79.58%
CYP2D6 substrate - 0.7877 78.77%
CYP3A4 inhibition - 0.8840 88.40%
CYP2C9 inhibition - 0.7382 73.82%
CYP2C19 inhibition - 0.7355 73.55%
CYP2D6 inhibition - 0.8952 89.52%
CYP1A2 inhibition - 0.6451 64.51%
CYP2C8 inhibition + 0.5372 53.72%
CYP inhibitory promiscuity - 0.5864 58.64%
UGT catelyzed - 0.7000 70.00%
Carcinogenicity (binary) - 0.7257 72.57%
Carcinogenicity (trinary) Non-required 0.4903 49.03%
Eye corrosion - 0.9888 98.88%
Eye irritation - 0.9500 95.00%
Skin irritation - 0.8178 81.78%
Skin corrosion - 0.9423 94.23%
Ames mutagenesis - 0.5400 54.00%
Human Ether-a-go-go-Related Gene inhibition - 0.6052 60.52%
Micronuclear + 0.8600 86.00%
Hepatotoxicity + 0.7375 73.75%
skin sensitisation - 0.9005 90.05%
Respiratory toxicity + 0.7000 70.00%
Reproductive toxicity + 0.8000 80.00%
Mitochondrial toxicity + 0.7625 76.25%
Nephrotoxicity - 0.6055 60.55%
Acute Oral Toxicity (c) III 0.6533 65.33%
Estrogen receptor binding + 0.7808 78.08%
Androgen receptor binding + 0.7181 71.81%
Thyroid receptor binding + 0.7452 74.52%
Glucocorticoid receptor binding + 0.7175 71.75%
Aromatase binding + 0.6050 60.50%
PPAR gamma + 0.6991 69.91%
Honey bee toxicity - 0.8808 88.08%
Biodegradation - 0.8250 82.50%
Crustacea aquatic toxicity + 0.6200 62.00%
Fish aquatic toxicity + 0.7929 79.29%

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
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 97.50% 94.45%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 97.26% 91.11%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 96.43% 95.56%
CHEMBL1937 Q92769 Histone deacetylase 2 94.52% 94.75%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 94.44% 94.00%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 93.97% 85.14%
CHEMBL4016 P42262 Glutamate receptor ionotropic, AMPA 2 93.56% 86.92%
CHEMBL2581 P07339 Cathepsin D 92.86% 98.95%
CHEMBL2288 Q13526 Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 92.84% 91.71%
CHEMBL4208 P20618 Proteasome component C5 91.51% 90.00%
CHEMBL2535 P11166 Glucose transporter 89.91% 98.75%
CHEMBL2047 Q96RI1 Bile acid receptor FXR 88.90% 96.10%
CHEMBL4302 P08183 P-glycoprotein 1 88.88% 92.98%
CHEMBL255 P29275 Adenosine A2b receptor 88.46% 98.59%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 88.41% 96.09%
CHEMBL1293249 Q13887 Kruppel-like factor 5 88.30% 86.33%
CHEMBL2094127 P06493 Cyclin-dependent kinase 1/cyclin B 88.26% 96.00%
CHEMBL2716 Q8WUI4 Histone deacetylase 7 87.64% 89.44%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 84.32% 96.00%
CHEMBL5852 Q96P65 Pyroglutamylated RFamide peptide receptor 83.98% 85.00%
CHEMBL2146302 O94925 Glutaminase kidney isoform, mitochondrial 82.25% 100.00%
CHEMBL3192 Q9BY41 Histone deacetylase 8 81.38% 93.99%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 81.00% 92.62%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 80.60% 93.03%

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 74421469
LOTUS LTS0193557
wikiData Q103816636