PlantaeDB Logo
Login Sign-up

7,19-Dichloro-3,10,13-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

Top
Internal ID b6a71bdb-0bab-4cd7-a139-b3d97fc8d40c
Taxonomy Organoheterocyclic compounds > Indoles and derivatives > Carbazoles > Pyrrolocarbazoles > Indolocarbazoles
IUPAC Name 7,19-dichloro-3,10,13-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)
SMILES (Isomeric)
InChI InChI=1S/C23H19Cl2N3/c1-23-16-9-13(25)5-7-19(16)28(3)22(23)21-20(15-10-27(2)11-17(15)23)14-8-12(24)4-6-18(14)26-21/h4-11,22,26H,1-3H3
InChI Key VOENECZXFQZIKA-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

Top
Molecular Formula C23H19Cl2N3
Molecular Weight 408.30 g/mol
Exact Mass 407.0956030 g/mol
Topological Polar Surface Area (TPSA) 24.00 Ų
XlogP 5.50
Atomic LogP (AlogP) 6.29
H-Bond Acceptor 2
H-Bond Donor 1
Rotatable Bonds 0

Synonyms

Top
There are no found synonyms.

2D Structure

Top
2D Structure of 7,19-Dichloro-3,10,13-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

Top

ADMET Properties (via admetSAR 2)

Top
Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9883 98.83%
Caco-2 + 0.6721 67.21%
Blood Brain Barrier + 0.7500 75.00%
Human oral bioavailability + 0.5143 51.43%
Subcellular localzation Lysosomes 0.4902 49.02%
OATP2B1 inhibitior - 0.7153 71.53%
OATP1B1 inhibitior + 0.8162 81.62%
OATP1B3 inhibitior + 0.9475 94.75%
MATE1 inhibitior - 0.9600 96.00%
OCT2 inhibitior - 0.6750 67.50%
BSEP inhibitior + 0.9863 98.63%
P-glycoprotein inhibitior - 0.4924 49.24%
P-glycoprotein substrate + 0.5333 53.33%
CYP3A4 substrate + 0.6920 69.20%
CYP2C9 substrate + 0.6000 60.00%
CYP2D6 substrate - 0.7152 71.52%
CYP3A4 inhibition + 0.7722 77.22%
CYP2C9 inhibition + 0.6517 65.17%
CYP2C19 inhibition + 0.8307 83.07%
CYP2D6 inhibition + 0.6193 61.93%
CYP1A2 inhibition + 0.8641 86.41%
CYP2C8 inhibition + 0.4948 49.48%
CYP inhibitory promiscuity + 0.9761 97.61%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.8038 80.38%
Carcinogenicity (trinary) Danger 0.3973 39.73%
Eye corrosion - 0.9849 98.49%
Eye irritation - 0.9724 97.24%
Skin irritation - 0.6412 64.12%
Skin corrosion - 0.9031 90.31%
Ames mutagenesis + 0.5200 52.00%
Human Ether-a-go-go-Related Gene inhibition + 0.8361 83.61%
Micronuclear + 0.7000 70.00%
Hepatotoxicity + 0.5325 53.25%
skin sensitisation - 0.6577 65.77%
Respiratory toxicity + 0.7556 75.56%
Reproductive toxicity + 0.6222 62.22%
Mitochondrial toxicity + 0.6250 62.50%
Nephrotoxicity + 0.6175 61.75%
Acute Oral Toxicity (c) III 0.5231 52.31%
Estrogen receptor binding + 0.9630 96.30%
Androgen receptor binding + 0.7630 76.30%
Thyroid receptor binding + 0.8977 89.77%
Glucocorticoid receptor binding + 0.9224 92.24%
Aromatase binding + 0.8317 83.17%
PPAR gamma + 0.7939 79.39%
Honey bee toxicity - 0.8955 89.55%
Biodegradation - 0.9750 97.50%
Crustacea aquatic toxicity + 0.7800 78.00%
Fish aquatic toxicity + 0.9267 92.67%

Targets

Top

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 98.66% 94.45%
CHEMBL1163125 O60885 Bromodomain-containing protein 4 96.10% 97.31%
CHEMBL4016 P42262 Glutamate receptor ionotropic, AMPA 2 95.64% 86.92%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 93.61% 96.09%
CHEMBL3155 P34969 Serotonin 7 (5-HT7) receptor 91.97% 90.71%
CHEMBL3492 P49721 Proteasome Macropain subunit 91.86% 90.24%
CHEMBL222 P23975 Norepinephrine transporter 91.05% 96.06%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 90.96% 91.11%
CHEMBL4208 P20618 Proteasome component C5 89.91% 90.00%
CHEMBL2094127 P06493 Cyclin-dependent kinase 1/cyclin B 89.48% 96.00%
CHEMBL2581 P07339 Cathepsin D 88.88% 98.95%
CHEMBL2000 P03952 Plasma kallikrein 88.35% 93.92%
CHEMBL240 Q12809 HERG 88.00% 89.76%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 87.70% 95.56%
CHEMBL5314 Q06418 Tyrosine-protein kinase receptor TYRO3 87.05% 96.00%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 86.42% 82.69%
CHEMBL2335 P42785 Lysosomal Pro-X carboxypeptidase 86.38% 100.00%
CHEMBL5608 Q16288 NT-3 growth factor receptor 86.18% 95.89%
CHEMBL1937 Q92769 Histone deacetylase 2 85.27% 94.75%
CHEMBL5852 Q96P65 Pyroglutamylated RFamide peptide receptor 84.21% 85.00%
CHEMBL5697 Q9GZT9 Egl nine homolog 1 83.80% 93.40%
CHEMBL3430907 Q96GD4 Aurora kinase B/Inner centromere protein 83.30% 97.50%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 83.06% 94.00%
CHEMBL255 P29275 Adenosine A2b receptor 82.65% 98.59%
CHEMBL217 P14416 Dopamine D2 receptor 81.71% 95.62%
CHEMBL2820 P03951 Coagulation factor XI 81.15% 95.29%
CHEMBL4145 Q9UKV0 Histone deacetylase 9 80.97% 85.49%
CHEMBL1293289 P25440 Bromodomain-containing protein 2 80.76% 86.19%
CHEMBL5747 Q92793 CREB-binding protein 80.33% 95.12%
CHEMBL2708 Q16584 Mitogen-activated protein kinase kinase kinase 11 80.16% 81.14%

Plants that contains it

Top
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

Top
PubChem 101914676
LOTUS LTS0036090
wikiData Q104199651