Quinoline, 2-(1-methyl-1H-imidazol-4-yl)-

Details

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Internal ID 5686ebe9-e876-4caf-9703-904f6836f6f5
Taxonomy Organoheterocyclic compounds > Quinolines and derivatives
IUPAC Name 2-(1-methylimidazol-4-yl)quinoline
SMILES (Canonical) CN1C=C(N=C1)C2=NC3=CC=CC=C3C=C2
SMILES (Isomeric) CN1C=C(N=C1)C2=NC3=CC=CC=C3C=C2
InChI InChI=1S/C13H11N3/c1-16-8-13(14-9-16)12-7-6-10-4-2-3-5-11(10)15-12/h2-9H,1H3
InChI Key FCVQACOEXGMAEP-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C13H11N3
Molecular Weight 209.25 g/mol
Exact Mass 209.095297364 g/mol
Topological Polar Surface Area (TPSA) 30.70 Ų
XlogP 2.00
Atomic LogP (AlogP) 2.64
H-Bond Acceptor 3
H-Bond Donor 0
Rotatable Bonds 1

Synonyms

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2552-96-7
Quinoline, 2-(1-methyl-1H-imidazol-4-yl)-
Quinoline, 2-(1-methylimidazol-4-yl)-
2-(1-Methyl-1H-imidazol-4-yl)quinoline
DTXSID70180222
FCVQACOEXGMAEP-UHFFFAOYSA-N
2-(1-Methyl-1H-imidazol-4-yl)quinoline #

2D Structure

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2D Structure of Quinoline, 2-(1-methyl-1H-imidazol-4-yl)-

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9915 99.15%
Caco-2 + 0.7458 74.58%
Blood Brain Barrier + 0.8750 87.50%
Human oral bioavailability + 0.7571 75.71%
Subcellular localzation Mitochondria 0.8314 83.14%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.9525 95.25%
OATP1B3 inhibitior + 0.9524 95.24%
MATE1 inhibitior - 0.9200 92.00%
OCT2 inhibitior + 0.5181 51.81%
BSEP inhibitior + 0.7375 73.75%
P-glycoprotein inhibitior - 0.9357 93.57%
P-glycoprotein substrate - 0.9272 92.72%
CYP3A4 substrate - 0.6320 63.20%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8358 83.58%
CYP3A4 inhibition + 0.7714 77.14%
CYP2C9 inhibition - 0.7261 72.61%
CYP2C19 inhibition + 0.5508 55.08%
CYP2D6 inhibition + 0.6586 65.86%
CYP1A2 inhibition + 0.9098 90.98%
CYP2C8 inhibition - 0.6482 64.82%
CYP inhibitory promiscuity + 0.8481 84.81%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.9700 97.00%
Carcinogenicity (trinary) Non-required 0.4366 43.66%
Eye corrosion - 0.9579 95.79%
Eye irritation - 0.5766 57.66%
Skin irritation + 0.5194 51.94%
Skin corrosion - 0.8733 87.33%
Ames mutagenesis + 0.6900 69.00%
Human Ether-a-go-go-Related Gene inhibition - 0.5000 50.00%
Micronuclear + 0.8759 87.59%
Hepatotoxicity + 0.7824 78.24%
skin sensitisation - 0.9069 90.69%
Respiratory toxicity + 0.6111 61.11%
Reproductive toxicity + 0.6444 64.44%
Mitochondrial toxicity + 0.7875 78.75%
Nephrotoxicity - 0.7679 76.79%
Acute Oral Toxicity (c) III 0.7112 71.12%
Estrogen receptor binding + 0.9500 95.00%
Androgen receptor binding + 0.6084 60.84%
Thyroid receptor binding + 0.6190 61.90%
Glucocorticoid receptor binding + 0.8069 80.69%
Aromatase binding + 0.9009 90.09%
PPAR gamma + 0.6931 69.31%
Honey bee toxicity - 0.9609 96.09%
Biodegradation - 0.9500 95.00%
Crustacea aquatic toxicity + 0.7700 77.00%
Fish aquatic toxicity - 0.5724 57.24%

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
CHEMBL1293249 Q13887 Kruppel-like factor 5 96.03% 86.33%
CHEMBL2581 P07339 Cathepsin D 91.40% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 91.22% 96.09%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 88.09% 94.00%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 87.84% 95.56%
CHEMBL4145 Q9UKV0 Histone deacetylase 9 87.07% 85.49%
CHEMBL1937 Q92769 Histone deacetylase 2 86.78% 94.75%
CHEMBL3401 O75469 Pregnane X receptor 86.30% 94.73%
CHEMBL2085 P14174 Macrophage migration inhibitory factor 86.02% 80.78%
CHEMBL3524 P56524 Histone deacetylase 4 85.99% 92.97%
CHEMBL2335 P42785 Lysosomal Pro-X carboxypeptidase 85.45% 100.00%
CHEMBL3227 P41594 Metabotropic glutamate receptor 5 84.62% 96.42%
CHEMBL3902 P09211 Glutathione S-transferase Pi 83.68% 93.81%
CHEMBL1938212 Q9UPP1 Histone lysine demethylase PHF8 82.92% 98.33%
CHEMBL5697 Q9GZT9 Egl nine homolog 1 82.73% 93.40%
CHEMBL2107 P61073 C-X-C chemokine receptor type 4 82.59% 93.10%
CHEMBL2378 P30307 Dual specificity phosphatase Cdc25C 81.61% 96.67%
CHEMBL2716 Q8WUI4 Histone deacetylase 7 81.00% 89.44%
CHEMBL3192 Q9BY41 Histone deacetylase 8 80.86% 93.99%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 80.78% 96.00%

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 75700
LOTUS LTS0122399
wikiData Q83050758