4-bromo-1-methyl-N-[3-(1-methyl-2,5-dioxoimidazolidin-4-yl)propyl]pyrrole-2-carboxamide

Details

• Internal ID: 9bce461c-1bf8-474a-a6e4-969df34e77ae
• Taxonomy: Organoheterocyclic compounds > Azolidines > Imidazolidines > Hydantoins
• IUPAC Name: 4-bromo-1-methyl-N-[3-(1-methyl-2,5-dioxoimidazolidin-4-yl)propyl]pyrrole-2-carboxamide
• InChI: InChI=1S/C13H17BrN4O3/c1-17-7-8(14)6-10(17)11(19)15-5-3-4-9-12(20)18(2)13(21)16-9/h6-7,9H,3-5H2,1-2H3,(H,15,19)(H,16,21)
• InChI Key: CIKVVARLHZDNRU-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₃H₁₇BrN₄O₃
• Molecular Weight: 357.20 g/mol
• Exact Mass: 356.04840 g/mol
• Topological Polar Surface Area (TPSA): 83.40 Ų
• XlogP: 0.60
• Atomic LogP (AlogP): 0.85
• H-Bond Acceptor: 4
• H-Bond Donor: 2
• Rotatable Bonds: 5

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9767	97.67%
Caco-2	-	0.5302	53.02%
Blood Brain Barrier	+	0.5500	55.00%
Human oral bioavailability	+	0.6143	61.43%
Subcellular localzation	Mitochondria	0.5180	51.80%
OATP2B1 inhibitior	-	0.8576	85.76%
OATP1B1 inhibitior	+	0.8477	84.77%
OATP1B3 inhibitior	+	0.9390	93.90%
MATE1 inhibitior	-	0.8400	84.00%
OCT2 inhibitior	-	0.7750	77.50%
BSEP inhibitior	-	0.9153	91.53%
P-glycoprotein inhibitior	-	0.9218	92.18%
P-glycoprotein substrate	+	0.7632	76.32%
CYP3A4 substrate	+	0.5155	51.55%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8670	86.70%
CYP3A4 inhibition	-	0.6934	69.34%
CYP2C9 inhibition	-	0.8300	83.00%
CYP2C19 inhibition	-	0.6986	69.86%
CYP2D6 inhibition	-	0.8940	89.40%
CYP1A2 inhibition	-	0.7846	78.46%
CYP2C8 inhibition	-	0.9396	93.96%
CYP inhibitory promiscuity	-	0.7294	72.94%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.8222	82.22%
Carcinogenicity (trinary)	Non-required	0.6224	62.24%
Eye corrosion	-	0.9813	98.13%
Eye irritation	-	0.9883	98.83%
Skin irritation	-	0.7817	78.17%
Skin corrosion	-	0.9165	91.65%
Ames mutagenesis	-	0.5054	50.54%
Human Ether-a-go-go-Related Gene inhibition	-	0.3594	35.94%
Micronuclear	+	0.7800	78.00%
Hepatotoxicity	+	0.7375	73.75%
skin sensitisation	-	0.8817	88.17%
Respiratory toxicity	+	0.7444	74.44%
Reproductive toxicity	+	0.7444	74.44%
Mitochondrial toxicity	+	0.7250	72.50%
Nephrotoxicity	-	0.8971	89.71%
Acute Oral Toxicity (c)	III	0.6479	64.79%
Estrogen receptor binding	+	0.5416	54.16%
Androgen receptor binding	+	0.5386	53.86%
Thyroid receptor binding	+	0.6225	62.25%
Glucocorticoid receptor binding	-	0.6030	60.30%
Aromatase binding	+	0.6056	60.56%
PPAR gamma	+	0.5387	53.87%
Honey bee toxicity	-	0.9308	93.08%
Biodegradation	-	0.8500	85.00%
Crustacea aquatic toxicity	-	0.6100	61.00%
Fish aquatic toxicity	-	0.7791	77.91%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	98.98%	96.09%
CHEMBL2581	P07339	Cathepsin D	98.03%	98.95%
CHEMBL253	P34972	Cannabinoid CB2 receptor	92.26%	97.25%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	90.86%	95.56%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	90.68%	90.71%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	89.45%	91.11%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	86.36%	93.00%
CHEMBL255	P29275	Adenosine A2b receptor	82.44%	98.59%
CHEMBL5852	Q96P65	Pyroglutamylated RFamide peptide receptor	81.47%	85.00%
CHEMBL3230	O95977	Sphingosine 1-phosphate receptor Edg-6	81.40%	94.01%
CHEMBL3060	Q9Y345	Glycine transporter 2	80.91%	99.17%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	80.52%	96.90%
CHEMBL1936	P10721	Stem cell growth factor receptor	80.07%	84.17%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 15602289
• LOTUS: LTS0165285
• wikiData: Q104959917