(5E)-5-[(6-bromo-1H-indol-3-yl)methylidene]imidazolidine-2,4-dione

Details

• Internal ID: 9d4f5785-a916-4ad6-9845-1ac5c2a64f5a
• Taxonomy: Organoheterocyclic compounds > Azolidines > Imidazolidines > Hydantoins
• IUPAC Name: (5E)-5-[(6-bromo-1H-indol-3-yl)methylidene]imidazolidine-2,4-dione
• InChI: InChI=1S/C12H8BrN3O2/c13-7-1-2-8-6(5-14-9(8)4-7)3-10-11(17)16-12(18)15-10/h1-5,14H,(H2,15,16,17,18)/b10-3+
• InChI Key: LUYXYXVNRFZRHK-XCVCLJGOSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₂H₈BrN₃O₂
• Molecular Weight: 306.11 g/mol
• Exact Mass: 304.97999 g/mol
• Topological Polar Surface Area (TPSA): 74.00 Ų
• XlogP: 1.90
• Atomic LogP (AlogP): 2.11
• H-Bond Acceptor: 2
• H-Bond Donor: 3
• Rotatable Bonds: 1

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9972	99.72%
Caco-2	+	0.6938	69.38%
Blood Brain Barrier	+	0.8500	85.00%
Human oral bioavailability	+	0.6714	67.14%
Subcellular localzation	Mitochondria	0.5108	51.08%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9126	91.26%
OATP1B3 inhibitior	+	0.9447	94.47%
MATE1 inhibitior	-	0.9000	90.00%
OCT2 inhibitior	-	0.9000	90.00%
BSEP inhibitior	-	0.6000	60.00%
P-glycoprotein inhibitior	-	0.9562	95.62%
P-glycoprotein substrate	-	0.9187	91.87%
CYP3A4 substrate	-	0.5172	51.72%
CYP2C9 substrate	-	0.7924	79.24%
CYP2D6 substrate	-	0.8486	84.86%
CYP3A4 inhibition	-	0.5655	56.55%
CYP2C9 inhibition	-	0.8406	84.06%
CYP2C19 inhibition	-	0.7224	72.24%
CYP2D6 inhibition	-	0.9016	90.16%
CYP1A2 inhibition	+	0.6566	65.66%
CYP2C8 inhibition	-	0.7459	74.59%
CYP inhibitory promiscuity	-	0.8102	81.02%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.8465	84.65%
Carcinogenicity (trinary)	Non-required	0.6263	62.63%
Eye corrosion	-	0.9755	97.55%
Eye irritation	-	0.9380	93.80%
Skin irritation	-	0.8469	84.69%
Skin corrosion	-	0.9420	94.20%
Ames mutagenesis	-	0.5600	56.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5269	52.69%
Micronuclear	+	0.9259	92.59%
Hepatotoxicity	+	0.5875	58.75%
skin sensitisation	-	0.9049	90.49%
Respiratory toxicity	+	0.6889	68.89%
Reproductive toxicity	+	0.6222	62.22%
Mitochondrial toxicity	+	0.5803	58.03%
Nephrotoxicity	-	0.6483	64.83%
Acute Oral Toxicity (c)	III	0.6288	62.88%
Estrogen receptor binding	+	0.6467	64.67%
Androgen receptor binding	+	0.6744	67.44%
Thyroid receptor binding	-	0.6839	68.39%
Glucocorticoid receptor binding	+	0.7986	79.86%
Aromatase binding	+	0.8236	82.36%
PPAR gamma	+	0.7473	74.73%
Honey bee toxicity	-	0.7817	78.17%
Biodegradation	-	0.8750	87.50%
Crustacea aquatic toxicity	-	0.5200	52.00%
Fish aquatic toxicity	+	0.8313	83.13%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL1951	P21397	Monoamine oxidase A	99.44%	91.49%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	98.36%	91.11%
CHEMBL5443	O00311	Cell division cycle 7-related protein kinase	97.81%	96.11%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	97.56%	94.45%
CHEMBL4224	P49759	Dual specificty protein kinase CLK1	96.50%	85.30%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	95.31%	95.56%
CHEMBL5697	Q9GZT9	Egl nine homolog 1	93.09%	93.40%
CHEMBL1937	Q92769	Histone deacetylase 2	91.33%	94.75%
CHEMBL1829	O15379	Histone deacetylase 3	90.57%	95.00%
CHEMBL3192	Q9BY41	Histone deacetylase 8	89.92%	93.99%
CHEMBL1293255	P15428	15-hydroxyprostaglandin dehydrogenase [NAD+]	88.21%	83.57%
CHEMBL1806	P11388	DNA topoisomerase II alpha	88.04%	89.00%
CHEMBL225	P28335	Serotonin 2c (5-HT2c) receptor	87.91%	89.62%
CHEMBL2708	Q16584	Mitogen-activated protein kinase kinase kinase 11	86.66%	81.14%
CHEMBL3310	Q96DB2	Histone deacetylase 11	86.49%	88.56%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	84.34%	94.00%
CHEMBL202	P00374	Dihydrofolate reductase	83.95%	89.92%
CHEMBL2581	P07339	Cathepsin D	83.79%	98.95%
CHEMBL2292	Q13627	Dual-specificity tyrosine-phosphorylation regulated kinase 1A	82.55%	93.24%
CHEMBL4225	P49760	Dual specificity protein kinase CLK2	82.42%	80.96%
CHEMBL1907605	P24864	Cyclin-dependent kinase 2/cyclin E1	82.18%	92.88%
CHEMBL2288	Q13526	Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1	81.95%	91.71%
CHEMBL1781	P11387	DNA topoisomerase I	81.55%	97.00%
CHEMBL3830	Q2M2I8	Adaptor-associated kinase	81.38%	83.10%
CHEMBL4145	Q9UKV0	Histone deacetylase 9	81.15%	85.49%
CHEMBL2716	Q8WUI4	Histone deacetylase 7	80.70%	89.44%
CHEMBL2035	P08912	Muscarinic acetylcholine receptor M5	80.46%	94.62%
CHEMBL3038469	P24941	CDK2/Cyclin A	80.41%	91.38%
CHEMBL4105832	P38919	Eukaryotic initiation factor 4A-III	80.37%	93.50%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 23424581
• LOTUS: LTS0225937
• wikiData: Q105157711