Anisessine

Details

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Internal ID c12d3a72-d593-45d3-95d0-919af9b10874
Taxonomy Organoheterocyclic compounds > Diazanaphthalenes > Benzodiazines > Quinazolines
IUPAC Name ethyl 2-[(9-oxo-2,3-dihydro-1H-pyrrolo[2,1-b]quinazolin-3-yl)amino]benzoate
SMILES (Canonical) CCOC(=O)C1=CC=CC=C1NC2CCN3C2=NC4=CC=CC=C4C3=O
SMILES (Isomeric) CCOC(=O)C1=CC=CC=C1NC2CCN3C2=NC4=CC=CC=C4C3=O
InChI InChI=1S/C20H19N3O3/c1-2-26-20(25)14-8-4-6-10-16(14)21-17-11-12-23-18(17)22-15-9-5-3-7-13(15)19(23)24/h3-10,17,21H,2,11-12H2,1H3
InChI Key XESDUHSYWZBXPQ-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C20H19N3O3
Molecular Weight 349.40 g/mol
Exact Mass 349.14264148 g/mol
Topological Polar Surface Area (TPSA) 71.00 Ų
XlogP 3.50
Atomic LogP (AlogP) 3.13
H-Bond Acceptor 6
H-Bond Donor 1
Rotatable Bonds 4

Synonyms

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16688-20-3
ethyl 2-[(9-oxo-2,3-dihydro-1H-pyrrolo[2,1-b]quinazolin-3-yl)amino]benzoate
C10637
AC1L9DKQ
CHEBI:2734
DTXSID30331990
XESDUHSYWZBXPQ-UHFFFAOYSA-N
Anthranilic acid, N-(1,2,3,9-tetrahydro-9-oxopyrrolo[2,1-b]quinazolin-3-yl)-, ethyl ester
Benzoic acid, 2-[(1,2,3,9-tetrahydro-9-oxopyrrolo[2,1-b]quinazolin-3-yl)amino]-, ethyl ester
Q27105791
There are more than 10 synonyms. If you wish to see them all click here.

2D Structure

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2D Structure of Anisessine

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9935 99.35%
Caco-2 - 0.6226 62.26%
Blood Brain Barrier + 0.7750 77.50%
Human oral bioavailability + 0.5714 57.14%
Subcellular localzation Mitochondria 0.5693 56.93%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.9083 90.83%
OATP1B3 inhibitior + 0.9406 94.06%
MATE1 inhibitior - 0.7600 76.00%
OCT2 inhibitior - 0.6330 63.30%
BSEP inhibitior + 0.8136 81.36%
P-glycoprotein inhibitior + 0.5811 58.11%
P-glycoprotein substrate - 0.6182 61.82%
CYP3A4 substrate + 0.6477 64.77%
CYP2C9 substrate - 0.5795 57.95%
CYP2D6 substrate - 0.8331 83.31%
CYP3A4 inhibition + 0.6426 64.26%
CYP2C9 inhibition - 0.6259 62.59%
CYP2C19 inhibition + 0.5684 56.84%
CYP2D6 inhibition + 0.5983 59.83%
CYP1A2 inhibition + 0.8168 81.68%
CYP2C8 inhibition + 0.6749 67.49%
CYP inhibitory promiscuity + 0.9137 91.37%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.8800 88.00%
Carcinogenicity (trinary) Non-required 0.6154 61.54%
Eye corrosion - 0.9909 99.09%
Eye irritation - 0.9931 99.31%
Skin irritation - 0.8174 81.74%
Skin corrosion - 0.9579 95.79%
Ames mutagenesis + 0.5400 54.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7857 78.57%
Micronuclear + 0.9400 94.00%
Hepatotoxicity + 0.5052 50.52%
skin sensitisation - 0.9107 91.07%
Respiratory toxicity + 0.8000 80.00%
Reproductive toxicity + 0.9000 90.00%
Mitochondrial toxicity + 0.9500 95.00%
Nephrotoxicity + 0.5492 54.92%
Acute Oral Toxicity (c) III 0.6395 63.95%
Estrogen receptor binding + 0.8401 84.01%
Androgen receptor binding + 0.7093 70.93%
Thyroid receptor binding + 0.5712 57.12%
Glucocorticoid receptor binding + 0.6472 64.72%
Aromatase binding + 0.6307 63.07%
PPAR gamma + 0.7706 77.06%
Honey bee toxicity - 0.9211 92.11%
Biodegradation - 0.9000 90.00%
Crustacea aquatic toxicity + 0.5300 53.00%
Fish aquatic toxicity + 0.8513 85.13%

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
CHEMBL2581 P07339 Cathepsin D 98.22% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.43% 96.09%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 96.33% 99.23%
CHEMBL221 P23219 Cyclooxygenase-1 95.09% 90.17%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 90.94% 85.14%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 90.47% 94.00%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 89.70% 95.56%
CHEMBL2378 P30307 Dual specificity phosphatase Cdc25C 89.09% 96.67%
CHEMBL2095172 P14867 GABA-A receptor; alpha-1/beta-2/gamma-2 88.38% 92.67%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 88.34% 93.03%
CHEMBL1293249 Q13887 Kruppel-like factor 5 87.93% 86.33%
CHEMBL220 P22303 Acetylcholinesterase 87.85% 94.45%
CHEMBL5028 O14672 ADAM10 84.69% 97.50%
CHEMBL3137262 O60341 LSD1/CoREST complex 84.69% 97.09%
CHEMBL5805 Q9NR97 Toll-like receptor 8 83.63% 96.25%
CHEMBL2096618 P11274 Bcr/Abl fusion protein 81.48% 85.83%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 81.48% 92.62%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 80.55% 93.00%

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.
Anisotes sessiliflorus

Cross-Links

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PubChem 442883
LOTUS LTS0162410
wikiData Q27105791