9-Aminopyrido[1,2-a]indole-6,10-dione

Details

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Internal ID 90957459-a94e-4152-94b8-31c7ca026cf8
Taxonomy Organoheterocyclic compounds > Indoles and derivatives
IUPAC Name 9-aminopyrido[1,2-a]indole-6,10-dione
SMILES (Canonical) C1=CC=C2C(=C1)C(=O)C3=C(C=CC(=O)N23)N
SMILES (Isomeric) C1=CC=C2C(=C1)C(=O)C3=C(C=CC(=O)N23)N
InChI InChI=1S/C12H8N2O2/c13-8-5-6-10(15)14-9-4-2-1-3-7(9)12(16)11(8)14/h1-6H,13H2
InChI Key VINFNIBDEDHYAR-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C12H8N2O2
Molecular Weight 212.20 g/mol
Exact Mass 212.058577502 g/mol
Topological Polar Surface Area (TPSA) 63.40 Ų
XlogP 1.30
Atomic LogP (AlogP) 0.96
H-Bond Acceptor 4
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 9-Aminopyrido[1,2-a]indole-6,10-dione

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9914 99.14%
Caco-2 + 0.7511 75.11%
Blood Brain Barrier + 1.0000 100.00%
Human oral bioavailability + 0.6571 65.71%
Subcellular localzation Mitochondria 0.5647 56.47%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.9356 93.56%
OATP1B3 inhibitior + 0.9501 95.01%
MATE1 inhibitior - 0.8400 84.00%
OCT2 inhibitior - 0.8414 84.14%
BSEP inhibitior - 0.8168 81.68%
P-glycoprotein inhibitior - 0.9373 93.73%
P-glycoprotein substrate - 0.9314 93.14%
CYP3A4 substrate - 0.5813 58.13%
CYP2C9 substrate + 0.6115 61.15%
CYP2D6 substrate - 0.8361 83.61%
CYP3A4 inhibition - 0.6832 68.32%
CYP2C9 inhibition - 0.6610 66.10%
CYP2C19 inhibition - 0.5618 56.18%
CYP2D6 inhibition - 0.7751 77.51%
CYP1A2 inhibition + 0.8793 87.93%
CYP2C8 inhibition - 0.9400 94.00%
CYP inhibitory promiscuity + 0.5698 56.98%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.8800 88.00%
Carcinogenicity (trinary) Warning 0.4153 41.53%
Eye corrosion - 0.9914 99.14%
Eye irritation + 0.8426 84.26%
Skin irritation - 0.7975 79.75%
Skin corrosion - 0.9687 96.87%
Ames mutagenesis + 0.7600 76.00%
Human Ether-a-go-go-Related Gene inhibition - 0.8302 83.02%
Micronuclear + 0.8700 87.00%
Hepatotoxicity + 0.5926 59.26%
skin sensitisation - 0.9367 93.67%
Respiratory toxicity - 0.5444 54.44%
Reproductive toxicity + 0.6000 60.00%
Mitochondrial toxicity + 0.7125 71.25%
Nephrotoxicity + 0.8002 80.02%
Acute Oral Toxicity (c) III 0.5440 54.40%
Estrogen receptor binding + 0.6051 60.51%
Androgen receptor binding + 0.5403 54.03%
Thyroid receptor binding + 0.7085 70.85%
Glucocorticoid receptor binding + 0.8194 81.94%
Aromatase binding + 0.5898 58.98%
PPAR gamma - 0.4860 48.60%
Honey bee toxicity - 0.7198 71.98%
Biodegradation - 0.8250 82.50%
Crustacea aquatic toxicity - 0.5300 53.00%
Fish aquatic toxicity - 0.6417 64.17%

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 95.26% 95.56%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 94.28% 82.69%
CHEMBL2581 P07339 Cathepsin D 91.66% 98.95%
CHEMBL4040 P28482 MAP kinase ERK2 89.00% 83.82%
CHEMBL1293249 Q13887 Kruppel-like factor 5 87.98% 86.33%
CHEMBL2378 P30307 Dual specificity phosphatase Cdc25C 84.73% 96.67%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 80.41% 96.09%
CHEMBL3761 Q9HCG7 Beta-glucosidase 80.33% 99.00%

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.
Ailanthus triphysa

Cross-Links

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PubChem 10036085
LOTUS LTS0161066
wikiData Q105286905