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7,19-Dichloro-3,10,14-trimethyl-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1(16),4(9),5,7,11,14,17(22),18,20-nonaene

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 1049fa95-188e-481f-9207-df0414c4d1c4
Taxonomy Organoheterocyclic compounds > Indoles and derivatives > Carbazoles > Pyrrolocarbazoles > Indolocarbazoles
IUPAC Name 7,19-dichloro-3,10,14-trimethyl-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1(16),4(9),5,7,11,14,17(22),18,20-nonaene
SMILES (Canonical) CC1=C2C(=CN1)C3(C(C4=C2C5=C(N4)C=CC(=C5)Cl)N(C6=C3C=C(C=C6)Cl)C)C
SMILES (Isomeric) CC1=C2C(=CN1)C3(C(C4=C2C5=C(N4)C=CC(=C5)Cl)N(C6=C3C=C(C=C6)Cl)C)C
InChI InChI=1S/C23H19Cl2N3/c1-11-19-16(10-26-11)23(2)15-9-13(25)5-7-18(15)28(3)22(23)21-20(19)14-8-12(24)4-6-17(14)27-21/h4-10,22,26-27H,1-3H3
InChI Key ZVEJGLKGBBJKBW-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C23H19Cl2N3
Molecular Weight 408.30 g/mol
Exact Mass 407.0956030 g/mol
Topological Polar Surface Area (TPSA) 34.80 Ų
XlogP 5.90
Atomic LogP (AlogP) 6.59
H-Bond Acceptor 1
H-Bond Donor 2
Rotatable Bonds 0

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 7,19-Dichloro-3,10,14-trimethyl-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1(16),4(9),5,7,11,14,17(22),18,20-nonaene

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9839 98.39%
Caco-2 + 0.6448 64.48%
Blood Brain Barrier + 0.7250 72.50%
Human oral bioavailability - 0.5429 54.29%
Subcellular localzation Mitochondria 0.4479 44.79%
OATP2B1 inhibitior - 0.7154 71.54%
OATP1B1 inhibitior + 0.8193 81.93%
OATP1B3 inhibitior + 0.9456 94.56%
MATE1 inhibitior - 0.9000 90.00%
OCT2 inhibitior - 0.6500 65.00%
BSEP inhibitior + 0.9719 97.19%
P-glycoprotein inhibitior - 0.5141 51.41%
P-glycoprotein substrate - 0.5484 54.84%
CYP3A4 substrate + 0.6907 69.07%
CYP2C9 substrate + 0.6000 60.00%
CYP2D6 substrate - 0.6585 65.85%
CYP3A4 inhibition + 0.7626 76.26%
CYP2C9 inhibition + 0.6499 64.99%
CYP2C19 inhibition + 0.8150 81.50%
CYP2D6 inhibition + 0.5955 59.55%
CYP1A2 inhibition + 0.8439 84.39%
CYP2C8 inhibition + 0.5000 50.00%
CYP inhibitory promiscuity + 0.9815 98.15%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.8038 80.38%
Carcinogenicity (trinary) Danger 0.4116 41.16%
Eye corrosion - 0.9852 98.52%
Eye irritation - 0.9600 96.00%
Skin irritation - 0.6764 67.64%
Skin corrosion - 0.9084 90.84%
Ames mutagenesis - 0.5200 52.00%
Human Ether-a-go-go-Related Gene inhibition + 0.8915 89.15%
Micronuclear + 0.7100 71.00%
Hepatotoxicity + 0.5500 55.00%
skin sensitisation - 0.6912 69.12%
Respiratory toxicity + 0.7778 77.78%
Reproductive toxicity + 0.6222 62.22%
Mitochondrial toxicity + 0.6875 68.75%
Nephrotoxicity - 0.5564 55.64%
Acute Oral Toxicity (c) III 0.4873 48.73%
Estrogen receptor binding + 0.9552 95.52%
Androgen receptor binding + 0.7159 71.59%
Thyroid receptor binding + 0.9150 91.50%
Glucocorticoid receptor binding + 0.8627 86.27%
Aromatase binding + 0.7999 79.99%
PPAR gamma + 0.7939 79.39%
Honey bee toxicity - 0.8914 89.14%
Biodegradation - 0.9750 97.50%
Crustacea aquatic toxicity + 0.7800 78.00%
Fish aquatic toxicity + 0.9289 92.89%

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 98.97% 94.45%
CHEMBL4016 P42262 Glutamate receptor ionotropic, AMPA 2 96.47% 86.92%
CHEMBL3155 P34969 Serotonin 7 (5-HT7) receptor 94.95% 90.71%
CHEMBL1163125 O60885 Bromodomain-containing protein 4 94.41% 97.31%
CHEMBL1914 P06276 Butyrylcholinesterase 93.05% 95.00%
CHEMBL3192 Q9BY41 Histone deacetylase 8 90.26% 93.99%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 89.37% 96.09%
CHEMBL222 P23975 Norepinephrine transporter 88.98% 96.06%
CHEMBL255 P29275 Adenosine A2b receptor 88.93% 98.59%
CHEMBL225 P28335 Serotonin 2c (5-HT2c) receptor 88.84% 89.62%
CHEMBL4145 Q9UKV0 Histone deacetylase 9 88.21% 85.49%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 88.04% 95.56%
CHEMBL2094127 P06493 Cyclin-dependent kinase 1/cyclin B 87.55% 96.00%
CHEMBL240 Q12809 HERG 87.38% 89.76%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 86.60% 91.11%
CHEMBL5852 Q96P65 Pyroglutamylated RFamide peptide receptor 86.56% 85.00%
CHEMBL2335 P42785 Lysosomal Pro-X carboxypeptidase 86.34% 100.00%
CHEMBL2535 P11166 Glucose transporter 86.04% 98.75%
CHEMBL2716 Q8WUI4 Histone deacetylase 7 83.91% 89.44%
CHEMBL4208 P20618 Proteasome component C5 83.49% 90.00%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 83.46% 94.00%
CHEMBL1937 Q92769 Histone deacetylase 2 83.10% 94.75%
CHEMBL5608 Q16288 NT-3 growth factor receptor 82.82% 95.89%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 82.54% 96.90%
CHEMBL3492 P49721 Proteasome Macropain subunit 82.23% 90.24%
CHEMBL5697 Q9GZT9 Egl nine homolog 1 82.20% 93.40%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 81.49% 93.03%
CHEMBL217 P14416 Dopamine D2 receptor 81.48% 95.62%
CHEMBL2000 P03952 Plasma kallikrein 81.23% 93.92%
CHEMBL3310 Q96DB2 Histone deacetylase 11 81.02% 88.56%
CHEMBL2581 P07339 Cathepsin D 80.26% 98.95%
CHEMBL4657 Q6V1X1 Dipeptidyl peptidase VIII 80.22% 97.21%

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 101914678
LOTUS LTS0068519
wikiData Q104202822