2-ethylimino-5-(1H-indol-3-ylmethylidene)-1,3-dimethylimidazolidin-4-one

Details

• Internal ID: 76734a10-5f90-4304-85e1-0ef231809b91
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Alpha amino acids and derivatives
• IUPAC Name: 2-ethylimino-5-(1H-indol-3-ylmethylidene)-1,3-dimethylimidazolidin-4-one
• InChI: InChI=1S/C16H18N4O/c1-4-17-16-19(2)14(15(21)20(16)3)9-11-10-18-13-8-6-5-7-12(11)13/h5-10,18H,4H2,1-3H3
• InChI Key: WPOIHWRJVKWRCZ-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₆H₁₈N₄O
• Molecular Weight: 282.34 g/mol
• Exact Mass: 282.14806121 g/mol
• Topological Polar Surface Area (TPSA): 51.70 Ų
• XlogP: 2.10
• Atomic LogP (AlogP): 2.29
• H-Bond Acceptor: 2
• H-Bond Donor: 1
• Rotatable Bonds: 2

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9762	97.62%
Caco-2	+	0.8792	87.92%
Blood Brain Barrier	+	0.9000	90.00%
Human oral bioavailability	+	0.6286	62.86%
Subcellular localzation	Mitochondria	0.5816	58.16%
OATP2B1 inhibitior	-	0.8461	84.61%
OATP1B1 inhibitior	+	0.8684	86.84%
OATP1B3 inhibitior	+	0.9378	93.78%
MATE1 inhibitior	-	0.7600	76.00%
OCT2 inhibitior	-	0.8098	80.98%
BSEP inhibitior	+	0.8148	81.48%
P-glycoprotein inhibitior	-	0.6292	62.92%
P-glycoprotein substrate	-	0.7308	73.08%
CYP3A4 substrate	+	0.5553	55.53%
CYP2C9 substrate	-	0.7953	79.53%
CYP2D6 substrate	-	0.8250	82.50%
CYP3A4 inhibition	-	0.5197	51.97%
CYP2C9 inhibition	-	0.6348	63.48%
CYP2C19 inhibition	-	0.6220	62.20%
CYP2D6 inhibition	-	0.9109	91.09%
CYP1A2 inhibition	+	0.7372	73.72%
CYP2C8 inhibition	-	0.6683	66.83%
CYP inhibitory promiscuity	-	0.6050	60.50%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.8500	85.00%
Carcinogenicity (trinary)	Non-required	0.5631	56.31%
Eye corrosion	-	0.9831	98.31%
Eye irritation	-	0.9150	91.50%
Skin irritation	-	0.7689	76.89%
Skin corrosion	-	0.9239	92.39%
Ames mutagenesis	-	0.5300	53.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.8578	85.78%
Micronuclear	+	0.8000	80.00%
Hepatotoxicity	-	0.5125	51.25%
skin sensitisation	-	0.8365	83.65%
Respiratory toxicity	+	0.7222	72.22%
Reproductive toxicity	+	0.6667	66.67%
Mitochondrial toxicity	+	0.8250	82.50%
Nephrotoxicity	-	0.7875	78.75%
Acute Oral Toxicity (c)	III	0.5785	57.85%
Estrogen receptor binding	+	0.8480	84.80%
Androgen receptor binding	-	0.5152	51.52%
Thyroid receptor binding	+	0.8094	80.94%
Glucocorticoid receptor binding	+	0.6964	69.64%
Aromatase binding	+	0.8987	89.87%
PPAR gamma	+	0.5675	56.75%
Honey bee toxicity	-	0.8480	84.80%
Biodegradation	-	0.8500	85.00%
Crustacea aquatic toxicity	-	0.5000	50.00%
Fish aquatic toxicity	+	0.7001	70.01%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	98.28%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	97.22%	95.56%
CHEMBL1951	P21397	Monoamine oxidase A	90.67%	91.49%
CHEMBL2095172	P14867	GABA-A receptor; alpha-1/beta-2/gamma-2	90.50%	92.67%
CHEMBL1293249	Q13887	Kruppel-like factor 5	90.14%	86.33%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	89.91%	96.09%
CHEMBL255	P29275	Adenosine A2b receptor	88.77%	98.59%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	87.64%	91.11%
CHEMBL4208	P20618	Proteasome component C5	85.79%	90.00%
CHEMBL2535	P11166	Glucose transporter	84.40%	98.75%
CHEMBL228	P31645	Serotonin transporter	82.91%	95.51%
CHEMBL3401	O75469	Pregnane X receptor	81.95%	94.73%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	81.60%	99.23%
CHEMBL321	P14780	Matrix metalloproteinase 9	80.86%	92.12%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 85107765
• LOTUS: LTS0135907
• wikiData: Q105310097