1,5-dimethyl-6H-pyrido[4,3-b]carbazole

Details

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Internal ID cdb9324c-cf4d-4679-a1ce-b57dc32eaa87
Taxonomy Organoheterocyclic compounds > Indoles and derivatives > Carbazoles
IUPAC Name 1,5-dimethyl-6H-pyrido[4,3-b]carbazole
SMILES (Canonical) CC1=C2C=CN=C(C2=CC3=C1NC4=CC=CC=C43)C
SMILES (Isomeric) CC1=C2C=CN=C(C2=CC3=C1NC4=CC=CC=C43)C
InChI InChI=1S/C17H14N2/c1-10-12-7-8-18-11(2)14(12)9-15-13-5-3-4-6-16(13)19-17(10)15/h3-9,19H,1-2H3
InChI Key ZIXGXMMUKPLXBB-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C17H14N2
Molecular Weight 246.31 g/mol
Exact Mass 246.115698455 g/mol
Topological Polar Surface Area (TPSA) 28.70 Ų
XlogP 4.30
Atomic LogP (AlogP) 4.49
H-Bond Acceptor 1
H-Bond Donor 1
Rotatable Bonds 0

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 1,5-dimethyl-6H-pyrido[4,3-b]carbazole

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 1.0000 100.00%
Caco-2 - 0.5462 54.62%
Blood Brain Barrier + 0.8750 87.50%
Human oral bioavailability - 0.5429 54.29%
Subcellular localzation Mitochondria 0.7389 73.89%
OATP2B1 inhibitior - 0.8555 85.55%
OATP1B1 inhibitior + 0.9267 92.67%
OATP1B3 inhibitior + 0.9570 95.70%
MATE1 inhibitior - 0.9200 92.00%
OCT2 inhibitior - 0.7500 75.00%
BSEP inhibitior + 0.7932 79.32%
P-glycoprotein inhibitior - 0.8484 84.84%
P-glycoprotein substrate - 0.7856 78.56%
CYP3A4 substrate - 0.5000 50.00%
CYP2C9 substrate - 0.8132 81.32%
CYP2D6 substrate - 0.7428 74.28%
CYP3A4 inhibition + 0.7959 79.59%
CYP2C9 inhibition - 0.8294 82.94%
CYP2C19 inhibition + 0.8326 83.26%
CYP2D6 inhibition + 0.8931 89.31%
CYP1A2 inhibition + 0.9107 91.07%
CYP2C8 inhibition + 0.6748 67.48%
CYP inhibitory promiscuity + 0.6189 61.89%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.9200 92.00%
Carcinogenicity (trinary) Non-required 0.5765 57.65%
Eye corrosion - 0.9771 97.71%
Eye irritation + 0.6871 68.71%
Skin irritation + 0.5419 54.19%
Skin corrosion - 0.9414 94.14%
Ames mutagenesis + 0.9300 93.00%
Human Ether-a-go-go-Related Gene inhibition - 0.4728 47.28%
Micronuclear + 0.7400 74.00%
Hepatotoxicity + 0.5948 59.48%
skin sensitisation - 0.7998 79.98%
Respiratory toxicity + 0.5111 51.11%
Reproductive toxicity + 0.7444 74.44%
Mitochondrial toxicity - 0.8375 83.75%
Nephrotoxicity - 0.7945 79.45%
Acute Oral Toxicity (c) III 0.6056 60.56%
Estrogen receptor binding + 0.9743 97.43%
Androgen receptor binding + 0.6658 66.58%
Thyroid receptor binding + 0.8101 81.01%
Glucocorticoid receptor binding + 0.9149 91.49%
Aromatase binding + 0.9129 91.29%
PPAR gamma + 0.6747 67.47%
Honey bee toxicity - 0.9351 93.51%
Biodegradation - 0.9500 95.00%
Crustacea aquatic toxicity + 0.6800 68.00%
Fish aquatic toxicity - 0.4744 47.44%

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
CHEMBL1951 P21397 Monoamine oxidase A 97.11% 91.49%
CHEMBL4145 Q9UKV0 Histone deacetylase 9 93.25% 85.49%
CHEMBL3401 O75469 Pregnane X receptor 92.43% 94.73%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 91.69% 95.56%
CHEMBL3192 Q9BY41 Histone deacetylase 8 91.46% 93.99%
CHEMBL2581 P07339 Cathepsin D 90.73% 98.95%
CHEMBL5409 Q8TDU6 G-protein coupled bile acid receptor 1 90.39% 93.65%
CHEMBL1806 P11388 DNA topoisomerase II alpha 90.32% 89.00%
CHEMBL240 Q12809 HERG 90.28% 89.76%
CHEMBL2716 Q8WUI4 Histone deacetylase 7 90.28% 89.44%
CHEMBL3524 P56524 Histone deacetylase 4 89.92% 92.97%
CHEMBL4302 P08183 P-glycoprotein 1 87.12% 92.98%
CHEMBL255 P29275 Adenosine A2b receptor 86.79% 98.59%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 86.11% 94.00%
CHEMBL3902 P09211 Glutathione S-transferase Pi 84.99% 93.81%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 84.96% 91.11%
CHEMBL3310 Q96DB2 Histone deacetylase 11 84.72% 88.56%
CHEMBL1868 P17948 Vascular endothelial growth factor receptor 1 84.59% 96.47%
CHEMBL4481 P35228 Nitric oxide synthase, inducible 84.47% 94.80%
CHEMBL2717 Q9HCR9 Phosphodiesterase 11A 83.63% 85.00%
CHEMBL1781 P11387 DNA topoisomerase I 83.60% 97.00%
CHEMBL2535 P11166 Glucose transporter 83.38% 98.75%
CHEMBL3155 P34969 Serotonin 7 (5-HT7) receptor 83.12% 90.71%
CHEMBL1937 Q92769 Histone deacetylase 2 81.51% 94.75%
CHEMBL2095226 P05556 Integrin alpha-5/beta-1 81.33% 96.39%
CHEMBL4208 P20618 Proteasome component C5 80.27% 90.00%

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.
Aspidosperma olivaceum
Aspidosperma subincanum
Tabernaemontana catharinensis
Tabernaemontana cymosa
Tabernaemontana heterophylla

Cross-Links

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PubChem 5281407
NPASS NPC44773
ChEMBL CHEMBL306472
LOTUS LTS0125670
wikiData Q15425302