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7-Dimethylamino-9,10-dihydro-11H-6,11,12-triaza-benzo[e]aceanthrylen-8-one

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 24d78e27-17c6-4024-9c49-8e00758188fb
Taxonomy Organoheterocyclic compounds > Phenanthrolines
IUPAC Name 8-(dimethylamino)-3,10,19-triazapentacyclo[10.7.1.02,7.09,20.013,18]icosa-1(19),2,7,9(20),11,13,15,17-octaen-6-one
SMILES (Canonical) CN(C)C1=C2C(=O)CCN=C2C3=NC4=CC=CC=C4C5=CNC1=C53
SMILES (Isomeric) CN(C)C1=C2C(=O)CCN=C2C3=NC4=CC=CC=C4C5=CNC1=C53
InChI InChI=1S/C19H16N4O/c1-23(2)19-15-13(24)7-8-20-16(15)17-14-11(9-21-18(14)19)10-5-3-4-6-12(10)22-17/h3-6,9,21H,7-8H2,1-2H3
InChI Key NSFUYOAYRIJYGG-UHFFFAOYSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C19H16N4O
Molecular Weight 316.40 g/mol
Exact Mass 316.13241115 g/mol
Topological Polar Surface Area (TPSA) 61.40 Ų
XlogP 2.10
Atomic LogP (AlogP) 2.86
H-Bond Acceptor 4
H-Bond Donor 1
Rotatable Bonds 1

Synonyms

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SCHEMBL8124583
7-Dimethylamino-9,10-dihydro-11H-6,11,12-triaza-benzo[e]aceanthrylen-8-one

2D Structure

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2D Structure of 7-Dimethylamino-9,10-dihydro-11H-6,11,12-triaza-benzo[e]aceanthrylen-8-one

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9882 98.82%
Caco-2 + 0.7122 71.22%
Blood Brain Barrier + 0.8629 86.29%
Human oral bioavailability + 0.6857 68.57%
Subcellular localzation Mitochondria 0.7437 74.37%
OATP2B1 inhibitior - 0.8485 84.85%
OATP1B1 inhibitior + 0.9274 92.74%
OATP1B3 inhibitior + 0.9409 94.09%
MATE1 inhibitior - 0.7600 76.00%
OCT2 inhibitior + 0.6750 67.50%
BSEP inhibitior + 0.6735 67.35%
P-glycoprotein inhibitior + 0.5852 58.52%
P-glycoprotein substrate - 0.6799 67.99%
CYP3A4 substrate + 0.6501 65.01%
CYP2C9 substrate - 0.5690 56.90%
CYP2D6 substrate - 0.7598 75.98%
CYP3A4 inhibition + 0.7422 74.22%
CYP2C9 inhibition - 0.7176 71.76%
CYP2C19 inhibition - 0.6859 68.59%
CYP2D6 inhibition + 0.5318 53.18%
CYP1A2 inhibition + 0.8818 88.18%
CYP2C8 inhibition - 0.6672 66.72%
CYP inhibitory promiscuity + 0.5465 54.65%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.9200 92.00%
Carcinogenicity (trinary) Non-required 0.6164 61.64%
Eye corrosion - 0.9875 98.75%
Eye irritation - 0.9760 97.60%
Skin irritation - 0.7435 74.35%
Skin corrosion - 0.9201 92.01%
Ames mutagenesis + 0.7200 72.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7090 70.90%
Micronuclear + 0.7800 78.00%
Hepatotoxicity + 0.6375 63.75%
skin sensitisation - 0.8591 85.91%
Respiratory toxicity + 0.7000 70.00%
Reproductive toxicity + 0.7667 76.67%
Mitochondrial toxicity + 0.9250 92.50%
Nephrotoxicity + 0.5565 55.65%
Acute Oral Toxicity (c) III 0.6303 63.03%
Estrogen receptor binding + 0.8661 86.61%
Androgen receptor binding + 0.6296 62.96%
Thyroid receptor binding + 0.7365 73.65%
Glucocorticoid receptor binding + 0.8414 84.14%
Aromatase binding + 0.7528 75.28%
PPAR gamma + 0.7727 77.27%
Honey bee toxicity - 0.8216 82.16%
Biodegradation - 0.9000 90.00%
Crustacea aquatic toxicity + 0.6600 66.00%
Fish aquatic toxicity - 0.8340 83.40%

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
CHEMBL2581 P07339 Cathepsin D 97.06% 98.95%
CHEMBL3192 Q9BY41 Histone deacetylase 8 96.98% 93.99%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 96.86% 95.56%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 96.21% 99.23%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 93.35% 91.11%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 91.13% 85.14%
CHEMBL5103 Q969S8 Histone deacetylase 10 89.40% 90.08%
CHEMBL1937 Q92769 Histone deacetylase 2 88.85% 94.75%
CHEMBL1806 P11388 DNA topoisomerase II alpha 88.41% 89.00%
CHEMBL228 P31645 Serotonin transporter 86.77% 95.51%
CHEMBL1781 P11387 DNA topoisomerase I 86.20% 97.00%
CHEMBL2693 Q9UIQ6 Cystinyl aminopeptidase 86.17% 97.64%
CHEMBL5805 Q9NR97 Toll-like receptor 8 85.63% 96.25%
CHEMBL1293249 Q13887 Kruppel-like factor 5 85.05% 86.33%
CHEMBL1951 P21397 Monoamine oxidase A 85.02% 91.49%
CHEMBL4225 P49760 Dual specificity protein kinase CLK2 84.66% 80.96%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 84.07% 96.09%
CHEMBL2378 P30307 Dual specificity phosphatase Cdc25C 83.96% 96.67%
CHEMBL1899 P46098 Serotonin 3a (5-HT3a) receptor 83.02% 100.00%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 81.75% 94.00%
CHEMBL2095172 P14867 GABA-A receptor; alpha-1/beta-2/gamma-2 81.64% 92.67%
CHEMBL2716 Q8WUI4 Histone deacetylase 7 81.42% 89.44%
CHEMBL3351 Q13085 Acetyl-CoA carboxylase 1 80.97% 93.04%
CHEMBL2535 P11166 Glucose transporter 80.89% 98.75%
CHEMBL3310 Q96DB2 Histone deacetylase 11 80.77% 88.56%
CHEMBL1868 P17948 Vascular endothelial growth factor receptor 1 80.07% 96.47%

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 5481479
LOTUS LTS0164590
wikiData Q104396805