Quinolonimide

Details

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Internal ID c1177e56-71c3-4526-b0ec-ea34abd85054
Taxonomy Organoheterocyclic compounds > Quinolines and derivatives > Pyrroloquinolines
IUPAC Name 4-methylpyrrolo[3,4-b]quinoline-1,3,9-trione
SMILES (Canonical) CN1C2=CC=CC=C2C(=O)C3=C1C(=O)NC3=O
SMILES (Isomeric) CN1C2=CC=CC=C2C(=O)C3=C1C(=O)NC3=O
InChI InChI=1S/C12H8N2O3/c1-14-7-5-3-2-4-6(7)10(15)8-9(14)12(17)13-11(8)16/h2-5H,1H3,(H,13,16,17)
InChI Key VMRNXWXXUDWZEX-UHFFFAOYSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C12H8N2O3
Molecular Weight 228.20 g/mol
Exact Mass 228.05349212 g/mol
Topological Polar Surface Area (TPSA) 66.50 Ų
XlogP 0.90
Atomic LogP (AlogP) 0.42
H-Bond Acceptor 4
H-Bond Donor 1
Rotatable Bonds 0

Synonyms

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VMRNXWXXUDWZEX-UHFFFAOYSA-
InChI=1/C12H8N2O3/c1-14-7-5-3-2-4-6(7)10(15)8-9(14)12(17)13-11(8)16/h2-5H,1H3,(H,13,16,17)

2D Structure

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2D Structure of Quinolonimide

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9913 99.13%
Caco-2 + 0.9103 91.03%
Blood Brain Barrier + 0.8250 82.50%
Human oral bioavailability + 0.8857 88.57%
Subcellular localzation Mitochondria 0.8370 83.70%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.9506 95.06%
OATP1B3 inhibitior + 0.9541 95.41%
MATE1 inhibitior - 0.9600 96.00%
OCT2 inhibitior - 0.9250 92.50%
BSEP inhibitior - 0.8409 84.09%
P-glycoprotein inhibitior - 0.9468 94.68%
P-glycoprotein substrate - 0.8202 82.02%
CYP3A4 substrate + 0.5592 55.92%
CYP2C9 substrate + 0.5929 59.29%
CYP2D6 substrate - 0.8818 88.18%
CYP3A4 inhibition + 0.5168 51.68%
CYP2C9 inhibition - 0.8521 85.21%
CYP2C19 inhibition - 0.7247 72.47%
CYP2D6 inhibition - 0.8468 84.68%
CYP1A2 inhibition + 0.5164 51.64%
CYP2C8 inhibition - 0.9491 94.91%
CYP inhibitory promiscuity - 0.7033 70.33%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.9300 93.00%
Carcinogenicity (trinary) Non-required 0.5577 55.77%
Eye corrosion - 0.9901 99.01%
Eye irritation - 0.7052 70.52%
Skin irritation - 0.8803 88.03%
Skin corrosion - 0.9662 96.62%
Ames mutagenesis + 0.7300 73.00%
Human Ether-a-go-go-Related Gene inhibition - 0.8094 80.94%
Micronuclear + 0.9200 92.00%
Hepatotoxicity + 0.7803 78.03%
skin sensitisation - 0.9493 94.93%
Respiratory toxicity + 0.6778 67.78%
Reproductive toxicity + 0.5778 57.78%
Mitochondrial toxicity + 0.6625 66.25%
Nephrotoxicity + 0.5405 54.05%
Acute Oral Toxicity (c) III 0.6914 69.14%
Estrogen receptor binding - 0.8091 80.91%
Androgen receptor binding + 0.5439 54.39%
Thyroid receptor binding - 0.6609 66.09%
Glucocorticoid receptor binding - 0.5266 52.66%
Aromatase binding - 0.5602 56.02%
PPAR gamma - 0.7107 71.07%
Honey bee toxicity - 0.9551 95.51%
Biodegradation - 0.9250 92.50%
Crustacea aquatic toxicity + 0.6800 68.00%
Fish aquatic toxicity - 0.7140 71.40%

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
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 97.70% 95.56%
CHEMBL2581 P07339 Cathepsin D 95.86% 98.95%
CHEMBL3192 Q9BY41 Histone deacetylase 8 94.35% 93.99%
CHEMBL255 P29275 Adenosine A2b receptor 92.17% 98.59%
CHEMBL262 P49841 Glycogen synthase kinase-3 beta 91.72% 95.72%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 90.83% 85.14%
CHEMBL1899 P46098 Serotonin 3a (5-HT3a) receptor 88.82% 100.00%
CHEMBL1806 P11388 DNA topoisomerase II alpha 88.05% 89.00%
CHEMBL1937 Q92769 Histone deacetylase 2 87.65% 94.75%
CHEMBL2095172 P14867 GABA-A receptor; alpha-1/beta-2/gamma-2 86.93% 92.67%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 86.11% 96.09%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 85.01% 99.23%
CHEMBL1293249 Q13887 Kruppel-like factor 5 84.03% 86.33%
CHEMBL3045 P05771 Protein kinase C beta 83.58% 97.63%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 82.87% 94.00%
CHEMBL4208 P20618 Proteasome component C5 81.98% 90.00%
CHEMBL5805 Q9NR97 Toll-like receptor 8 81.98% 96.25%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 81.61% 82.69%

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 11492325
LOTUS LTS0039454
wikiData Q103813490