2,9-Dimethoxy-1H-4,10b-diazafluoranthene-1-one

Details

Top
Internal ID 52b78589-c7b7-4644-9e49-fad5bfc38ba8
Taxonomy Alkaloids and derivatives > Indolonaphthyridine alkaloids
IUPAC Name 3,13-dimethoxy-1,6-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-3,5(16),6,8,10,12,14-heptaen-2-one
SMILES (Canonical) COC1=CC2=C(C=C1)C3=C4N2C(=O)C(=CC4=NC=C3)OC
SMILES (Isomeric) COC1=CC2=C(C=C1)C3=C4N2C(=O)C(=CC4=NC=C3)OC
InChI InChI=1S/C16H12N2O3/c1-20-9-3-4-10-11-5-6-17-12-8-14(21-2)16(19)18(15(11)12)13(10)7-9/h3-8H,1-2H3
InChI Key BXTLMKOBHNVVRB-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

Top
Molecular Formula C16H12N2O3
Molecular Weight 280.28 g/mol
Exact Mass 280.08479225 g/mol
Topological Polar Surface Area (TPSA) 53.40 Ų
XlogP 2.60
Atomic LogP (AlogP) 2.46
H-Bond Acceptor 5
H-Bond Donor 0
Rotatable Bonds 2

Synonyms

Top
There are no found synonyms.

2D Structure

Top
2D Structure of 2,9-Dimethoxy-1H-4,10b-diazafluoranthene-1-one

3D Structure

Top

ADMET Properties (via admetSAR 2)

Top
Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9883 98.83%
Caco-2 + 0.8172 81.72%
Blood Brain Barrier + 0.8000 80.00%
Human oral bioavailability + 0.8000 80.00%
Subcellular localzation Mitochondria 0.8177 81.77%
OATP2B1 inhibitior - 0.8591 85.91%
OATP1B1 inhibitior + 0.9664 96.64%
OATP1B3 inhibitior + 0.9531 95.31%
MATE1 inhibitior - 0.8600 86.00%
OCT2 inhibitior - 0.9098 90.98%
BSEP inhibitior + 0.7186 71.86%
P-glycoprotein inhibitior - 0.6421 64.21%
P-glycoprotein substrate - 0.6057 60.57%
CYP3A4 substrate + 0.5530 55.30%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8321 83.21%
CYP3A4 inhibition + 0.6590 65.90%
CYP2C9 inhibition - 0.8241 82.41%
CYP2C19 inhibition + 0.6214 62.14%
CYP2D6 inhibition - 0.8927 89.27%
CYP1A2 inhibition + 0.9497 94.97%
CYP2C8 inhibition + 0.5657 56.57%
CYP inhibitory promiscuity + 0.7720 77.20%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.9500 95.00%
Carcinogenicity (trinary) Non-required 0.5357 53.57%
Eye corrosion - 0.9910 99.10%
Eye irritation + 0.5535 55.35%
Skin irritation - 0.8510 85.10%
Skin corrosion - 0.9691 96.91%
Ames mutagenesis + 0.6000 60.00%
Human Ether-a-go-go-Related Gene inhibition - 0.5116 51.16%
Micronuclear + 0.8300 83.00%
Hepatotoxicity + 0.5626 56.26%
skin sensitisation - 0.9264 92.64%
Respiratory toxicity - 0.5222 52.22%
Reproductive toxicity + 0.6889 68.89%
Mitochondrial toxicity + 0.6250 62.50%
Nephrotoxicity - 0.5755 57.55%
Acute Oral Toxicity (c) III 0.5963 59.63%
Estrogen receptor binding + 0.6964 69.64%
Androgen receptor binding + 0.6407 64.07%
Thyroid receptor binding + 0.7020 70.20%
Glucocorticoid receptor binding + 0.8878 88.78%
Aromatase binding + 0.8204 82.04%
PPAR gamma - 0.5290 52.90%
Honey bee toxicity - 0.9270 92.70%
Biodegradation - 0.9250 92.50%
Crustacea aquatic toxicity + 0.5600 56.00%
Fish aquatic toxicity - 0.5332 53.32%

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
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 95.99% 96.09%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 95.01% 94.00%
CHEMBL1868 P17948 Vascular endothelial growth factor receptor 1 93.39% 96.47%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 92.92% 95.56%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 92.38% 85.14%
CHEMBL2581 P07339 Cathepsin D 91.71% 98.95%
CHEMBL1293249 Q13887 Kruppel-like factor 5 91.25% 86.33%
CHEMBL1806 P11388 DNA topoisomerase II alpha 91.07% 89.00%
CHEMBL3714130 P46095 G-protein coupled receptor 6 90.43% 97.36%
CHEMBL4208 P20618 Proteasome component C5 90.37% 90.00%
CHEMBL2535 P11166 Glucose transporter 89.40% 98.75%
CHEMBL255 P29275 Adenosine A2b receptor 88.56% 98.59%
CHEMBL2095172 P14867 GABA-A receptor; alpha-1/beta-2/gamma-2 87.89% 92.67%
CHEMBL1907 P15144 Aminopeptidase N 87.40% 93.31%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 86.88% 96.00%
CHEMBL2243 O00519 Anandamide amidohydrolase 86.31% 97.53%
CHEMBL3192 Q9BY41 Histone deacetylase 8 85.62% 93.99%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 84.95% 99.15%
CHEMBL3864 Q06124 Protein-tyrosine phosphatase 2C 83.64% 94.42%
CHEMBL5925 P22413 Ectonucleotide pyrophosphatase/phosphodiesterase family member 1 82.71% 92.38%
CHEMBL2335 P42785 Lysosomal Pro-X carboxypeptidase 82.23% 100.00%
CHEMBL235 P37231 Peroxisome proliferator-activated receptor gamma 82.09% 95.39%
CHEMBL5697 Q9GZT9 Egl nine homolog 1 80.89% 93.40%
CHEMBL2424504 P29375 Lysine-specific demethylase 5A 80.46% 99.23%
CHEMBL2378 P30307 Dual specificity phosphatase Cdc25C 80.33% 96.67%
CHEMBL2146302 O94925 Glutaminase kidney isoform, mitochondrial 80.24% 100.00%

Cross-Links

Top
PubChem 86176124
NPASS NPC248430
LOTUS LTS0152663
wikiData Q104948327