Marinoaziridine B

Details

• Internal ID: cdea3bcf-52e3-4b97-a735-41e231670bf3
• Taxonomy: Organoheterocyclic compounds > Quinolines and derivatives > Quinolones and derivatives
• IUPAC Name: 4-[(2R)-3,3-dimethylaziridin-2-yl]-1H-quinolin-2-one
• InChI: InChI=1S/C13H14N2O/c1-13(2)12(15-13)9-7-11(16)14-10-6-4-3-5-8(9)10/h3-7,12,15H,1-2H3,(H,14,16)/t12-/m1/s1
• InChI Key: IVKJBOFMNLMFIA-GFCCVEGCSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₃H₁₄N₂O
• Molecular Weight: 214.26 g/mol
• Exact Mass: 214.110613074 g/mol
• Topological Polar Surface Area (TPSA): 51.00 Ų
• XlogP: 0.70
• Atomic LogP (AlogP): 1.95
• H-Bond Acceptor: 2
• H-Bond Donor: 2
• Rotatable Bonds: 1

Synonyms

• 4-[(2R)-3,3-dimethylaziridin-2-yl]-1H-quinolin-2-one
• 4-((2R)-3,3-dimethylaziridin-2-yl)-1H-quinolin-2-one
• RefChem:155842
• CHEBI:210110

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9957	99.57%
Caco-2	+	0.7204	72.04%
Blood Brain Barrier	+	0.9000	90.00%
Human oral bioavailability	+	0.5429	54.29%
Subcellular localzation	Mitochondria	0.8347	83.47%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9149	91.49%
OATP1B3 inhibitior	+	0.9499	94.99%
MATE1 inhibitior	-	0.8800	88.00%
OCT2 inhibitior	-	0.9250	92.50%
BSEP inhibitior	-	0.6799	67.99%
P-glycoprotein inhibitior	-	0.9535	95.35%
P-glycoprotein substrate	-	0.8896	88.96%
CYP3A4 substrate	+	0.5667	56.67%
CYP2C9 substrate	-	0.6023	60.23%
CYP2D6 substrate	-	0.8287	82.87%
CYP3A4 inhibition	-	0.5607	56.07%
CYP2C9 inhibition	+	0.5517	55.17%
CYP2C19 inhibition	-	0.6453	64.53%
CYP2D6 inhibition	-	0.9202	92.02%
CYP1A2 inhibition	+	0.6948	69.48%
CYP2C8 inhibition	-	0.7203	72.03%
CYP inhibitory promiscuity	+	0.5066	50.66%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9023	90.23%
Carcinogenicity (trinary)	Non-required	0.5154	51.54%
Eye corrosion	-	0.9917	99.17%
Eye irritation	-	0.6935	69.35%
Skin irritation	-	0.7881	78.81%
Skin corrosion	-	0.9474	94.74%
Ames mutagenesis	+	0.6600	66.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4101	41.01%
Micronuclear	+	0.6800	68.00%
Hepatotoxicity	+	0.7125	71.25%
skin sensitisation	-	0.8054	80.54%
Respiratory toxicity	+	0.6444	64.44%
Reproductive toxicity	+	0.6444	64.44%
Mitochondrial toxicity	+	0.7375	73.75%
Nephrotoxicity	+	0.5994	59.94%
Acute Oral Toxicity (c)	III	0.5378	53.78%
Estrogen receptor binding	+	0.6823	68.23%
Androgen receptor binding	+	0.6151	61.51%
Thyroid receptor binding	-	0.5000	50.00%
Glucocorticoid receptor binding	-	0.7471	74.71%
Aromatase binding	+	0.5756	57.56%
PPAR gamma	-	0.5217	52.17%
Honey bee toxicity	-	0.9028	90.28%
Biodegradation	-	0.7750	77.50%
Crustacea aquatic toxicity	+	0.5900	59.00%
Fish aquatic toxicity	-	0.3655	36.55%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	98.25%	91.11%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	95.50%	94.45%
CHEMBL240	Q12809	HERG	93.73%	89.76%
CHEMBL2035	P08912	Muscarinic acetylcholine receptor M5	92.78%	94.62%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	92.72%	95.56%
CHEMBL2581	P07339	Cathepsin D	92.11%	98.95%
CHEMBL2535	P11166	Glucose transporter	88.28%	98.75%
CHEMBL1937	Q92769	Histone deacetylase 2	87.94%	94.75%
CHEMBL255	P29275	Adenosine A2b receptor	87.35%	98.59%
CHEMBL216	P11229	Muscarinic acetylcholine receptor M1	86.64%	94.23%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	85.66%	96.09%
CHEMBL2095172	P14867	GABA-A receptor; alpha-1/beta-2/gamma-2	85.05%	92.67%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	84.45%	99.23%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	82.50%	85.14%
CHEMBL1806	P11388	DNA topoisomerase II alpha	82.29%	89.00%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 139585790
• LOTUS: LTS0012588
• wikiData: Q77491685