Marinoaziridine A

Details

• Internal ID: 1b69d5a2-bcb6-4083-a872-e4b04e9f4ecc
• Taxonomy: Organoheterocyclic compounds > Quinolines and derivatives > Quinolones and derivatives
• IUPAC Name: 4-[(2R)-1,3,3-trimethylaziridin-2-yl]-1H-quinolin-2-one
• InChI: InChI=1S/C14H16N2O/c1-14(2)13(16(14)3)10-8-12(17)15-11-7-5-4-6-9(10)11/h4-8,13H,1-3H3,(H,15,17)/t13-,16?/m1/s1
• InChI Key: MVNPXYACAWOCTC-JBZHPUCOSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₄H₁₆N₂O
• Molecular Weight: 228.29 g/mol
• Exact Mass: 228.126263138 g/mol
• Topological Polar Surface Area (TPSA): 32.10 Ų
• XlogP: 1.10
• Atomic LogP (AlogP): 2.29
• H-Bond Acceptor: 2
• H-Bond Donor: 1
• Rotatable Bonds: 1

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9807	98.07%
Caco-2	+	0.8246	82.46%
Blood Brain Barrier	+	0.9750	97.50%
Human oral bioavailability	+	0.5286	52.86%
Subcellular localzation	Mitochondria	0.8252	82.52%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9011	90.11%
OATP1B3 inhibitior	+	0.9464	94.64%
MATE1 inhibitior	-	0.7000	70.00%
OCT2 inhibitior	-	0.8134	81.34%
BSEP inhibitior	-	0.4763	47.63%
P-glycoprotein inhibitior	-	0.9653	96.53%
P-glycoprotein substrate	-	0.8084	80.84%
CYP3A4 substrate	+	0.6054	60.54%
CYP2C9 substrate	-	0.7974	79.74%
CYP2D6 substrate	-	0.7634	76.34%
CYP3A4 inhibition	+	0.6423	64.23%
CYP2C9 inhibition	-	0.5388	53.88%
CYP2C19 inhibition	-	0.7727	77.27%
CYP2D6 inhibition	-	0.9242	92.42%
CYP1A2 inhibition	+	0.7022	70.22%
CYP2C8 inhibition	-	0.7720	77.20%
CYP inhibitory promiscuity	-	0.5993	59.93%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9100	91.00%
Carcinogenicity (trinary)	Non-required	0.5339	53.39%
Eye corrosion	-	0.9886	98.86%
Eye irritation	-	0.7155	71.55%
Skin irritation	-	0.7577	75.77%
Skin corrosion	-	0.9170	91.70%
Ames mutagenesis	+	0.6800	68.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.6857	68.57%
Micronuclear	+	0.7200	72.00%
Hepatotoxicity	+	0.6823	68.23%
skin sensitisation	-	0.8467	84.67%
Respiratory toxicity	+	0.6778	67.78%
Reproductive toxicity	+	0.6000	60.00%
Mitochondrial toxicity	+	0.8000	80.00%
Nephrotoxicity	-	0.5952	59.52%
Acute Oral Toxicity (c)	III	0.6317	63.17%
Estrogen receptor binding	+	0.7756	77.56%
Androgen receptor binding	+	0.7796	77.96%
Thyroid receptor binding	+	0.5476	54.76%
Glucocorticoid receptor binding	-	0.5971	59.71%
Aromatase binding	+	0.6329	63.29%
PPAR gamma	-	0.5720	57.20%
Honey bee toxicity	-	0.9351	93.51%
Biodegradation	-	0.7750	77.50%
Crustacea aquatic toxicity	+	0.6400	64.00%
Fish aquatic toxicity	-	0.3905	39.05%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	95.46%	95.56%
CHEMBL2581	P07339	Cathepsin D	95.34%	98.95%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	93.84%	85.14%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	93.05%	91.11%
CHEMBL3192	Q9BY41	Histone deacetylase 8	92.34%	93.99%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	91.24%	96.09%
CHEMBL1806	P11388	DNA topoisomerase II alpha	88.78%	89.00%
CHEMBL2535	P11166	Glucose transporter	86.07%	98.75%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	85.10%	99.23%
CHEMBL255	P29275	Adenosine A2b receptor	84.24%	98.59%
CHEMBL4145	Q9UKV0	Histone deacetylase 9	83.03%	85.49%
CHEMBL3524	P56524	Histone deacetylase 4	82.99%	92.97%
CHEMBL5697	Q9GZT9	Egl nine homolog 1	82.97%	93.40%
CHEMBL1937	Q92769	Histone deacetylase 2	82.19%	94.75%
CHEMBL3155	P34969	Serotonin 7 (5-HT7) receptor	81.46%	90.71%
CHEMBL2095172	P14867	GABA-A receptor; alpha-1/beta-2/gamma-2	80.95%	92.67%
CHEMBL253	P34972	Cannabinoid CB2 receptor	80.56%	97.25%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 139585833
• LOTUS: LTS0016201
• wikiData: Q77492802