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7,19-Dichloro-3,10-dimethyl-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 bd104581-d36d-45ff-9bef-972d4ca1c07a
Taxonomy Organoheterocyclic compounds > Indoles and derivatives > Carbazoles > Pyrrolocarbazoles > Indolocarbazoles
IUPAC Name 7,19-dichloro-3,10-dimethyl-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) CC12C(C3=C(C4=C(N3)C=CC(=C4)Cl)C5=CNC=C51)N(C6=C2C=C(C=C6)Cl)C
SMILES (Isomeric) CC12C(C3=C(C4=C(N3)C=CC(=C4)Cl)C5=CNC=C51)N(C6=C2C=C(C=C6)Cl)C
InChI InChI=1S/C22H17Cl2N3/c1-22-15-8-12(24)4-6-18(15)27(2)21(22)20-19(14-9-25-10-16(14)22)13-7-11(23)3-5-17(13)26-20/h3-10,21,25-26H,1-2H3
InChI Key LDQFIYNIQYYGSV-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C22H17Cl2N3
Molecular Weight 394.30 g/mol
Exact Mass 393.0799529 g/mol
Topological Polar Surface Area (TPSA) 34.80 Ų
XlogP 5.50
Atomic LogP (AlogP) 6.28
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-dimethyl-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 + 0.9855 98.55%
Caco-2 + 0.6459 64.59%
Blood Brain Barrier + 0.7250 72.50%
Human oral bioavailability - 0.5286 52.86%
Subcellular localzation Mitochondria 0.4320 43.20%
OATP2B1 inhibitior - 0.7113 71.13%
OATP1B1 inhibitior + 0.8236 82.36%
OATP1B3 inhibitior + 0.9464 94.64%
MATE1 inhibitior - 0.9000 90.00%
OCT2 inhibitior - 0.6500 65.00%
BSEP inhibitior + 0.9772 97.72%
P-glycoprotein inhibitior - 0.5135 51.35%
P-glycoprotein substrate - 0.5482 54.82%
CYP3A4 substrate + 0.7058 70.58%
CYP2C9 substrate + 0.6000 60.00%
CYP2D6 substrate - 0.6585 65.85%
CYP3A4 inhibition + 0.8120 81.20%
CYP2C9 inhibition + 0.6650 66.50%
CYP2C19 inhibition + 0.8088 80.88%
CYP2D6 inhibition + 0.6725 67.25%
CYP1A2 inhibition + 0.8476 84.76%
CYP2C8 inhibition + 0.4748 47.48%
CYP inhibitory promiscuity + 0.9807 98.07%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.8038 80.38%
Carcinogenicity (trinary) Non-required 0.4248 42.48%
Eye corrosion - 0.9832 98.32%
Eye irritation - 0.9547 95.47%
Skin irritation - 0.6496 64.96%
Skin corrosion - 0.9161 91.61%
Ames mutagenesis - 0.5400 54.00%
Human Ether-a-go-go-Related Gene inhibition + 0.8154 81.54%
Micronuclear + 0.7300 73.00%
Hepatotoxicity + 0.5200 52.00%
skin sensitisation - 0.6629 66.29%
Respiratory toxicity + 0.8000 80.00%
Reproductive toxicity + 0.6667 66.67%
Mitochondrial toxicity + 0.7000 70.00%
Nephrotoxicity + 0.6494 64.94%
Acute Oral Toxicity (c) III 0.4879 48.79%
Estrogen receptor binding + 0.9656 96.56%
Androgen receptor binding + 0.7369 73.69%
Thyroid receptor binding + 0.9089 90.89%
Glucocorticoid receptor binding + 0.8748 87.48%
Aromatase binding + 0.8468 84.68%
PPAR gamma + 0.7738 77.38%
Honey bee toxicity - 0.9070 90.70%
Biodegradation - 0.9500 95.00%
Crustacea aquatic toxicity + 0.7600 76.00%
Fish aquatic toxicity + 0.9255 92.55%

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 98.43% 94.45%
CHEMBL4016 P42262 Glutamate receptor ionotropic, AMPA 2 96.10% 86.92%
CHEMBL240 Q12809 HERG 94.90% 89.76%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 94.12% 96.09%
CHEMBL1163125 O60885 Bromodomain-containing protein 4 92.91% 97.31%
CHEMBL3155 P34969 Serotonin 7 (5-HT7) receptor 92.17% 90.71%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 91.39% 91.11%
CHEMBL2000 P03952 Plasma kallikrein 88.75% 93.92%
CHEMBL255 P29275 Adenosine A2b receptor 88.44% 98.59%
CHEMBL2094127 P06493 Cyclin-dependent kinase 1/cyclin B 88.19% 96.00%
CHEMBL222 P23975 Norepinephrine transporter 87.48% 96.06%
CHEMBL4208 P20618 Proteasome component C5 87.22% 90.00%
CHEMBL2535 P11166 Glucose transporter 86.42% 98.75%
CHEMBL2335 P42785 Lysosomal Pro-X carboxypeptidase 85.97% 100.00%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 85.58% 82.69%
CHEMBL2581 P07339 Cathepsin D 84.32% 98.95%
CHEMBL3430907 Q96GD4 Aurora kinase B/Inner centromere protein 84.14% 97.50%
CHEMBL225 P28335 Serotonin 2c (5-HT2c) receptor 83.10% 89.62%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 83.04% 95.56%
CHEMBL2820 P03951 Coagulation factor XI 82.94% 95.29%
CHEMBL3492 P49721 Proteasome Macropain subunit 82.77% 90.24%
CHEMBL1914 P06276 Butyrylcholinesterase 82.31% 95.00%
CHEMBL5608 Q16288 NT-3 growth factor receptor 82.07% 95.89%
CHEMBL5314 Q06418 Tyrosine-protein kinase receptor TYRO3 82.04% 96.00%
CHEMBL217 P14416 Dopamine D2 receptor 81.13% 95.62%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 81.00% 93.03%
CHEMBL332 P03956 Matrix metalloproteinase-1 80.52% 94.50%
CHEMBL2708 Q16584 Mitogen-activated protein kinase kinase kinase 11 80.32% 81.14%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 80.12% 94.00%

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 101914679
LOTUS LTS0148199
wikiData Q104170848