4-bromo-N-[(2R,3Z)-3-(2,5-dioxoimidazolidin-4-ylidene)-2-hydroxypropyl]-1H-pyrrole-2-carboxamide

Details

• Internal ID: a4aa19b6-96f8-44aa-bdd2-195f6e7175f4
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Carboxylic acid derivatives > Carboxylic acid amides > 2-heteroaryl carboxamides
• IUPAC Name: 4-bromo-N-[(2R,3Z)-3-(2,5-dioxoimidazolidin-4-ylidene)-2-hydroxypropyl]-1H-pyrrole-2-carboxamide
• InChI: InChI=1S/C11H11BrN4O4/c12-5-1-7(13-3-5)9(18)14-4-6(17)2-8-10(19)16-11(20)15-8/h1-3,6,13,17H,4H2,(H,14,18)(H2,15,16,19,20)/b8-2-/t6-/m1/s1
• InChI Key: ARVRQRRPZHARDM-WNGQPZJSSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₁H₁₁BrN₄O₄
• Molecular Weight: 343.13 g/mol
• Exact Mass: 341.99637 g/mol
• Topological Polar Surface Area (TPSA): 123.00 Ų
• XlogP: -0.60
• Atomic LogP (AlogP): -0.41
• H-Bond Acceptor: 4
• H-Bond Donor: 5
• Rotatable Bonds: 4

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9264	92.64%
Caco-2	-	0.8851	88.51%
Blood Brain Barrier	+	0.5500	55.00%
Human oral bioavailability	+	0.6571	65.71%
Subcellular localzation	Mitochondria	0.6278	62.78%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9048	90.48%
OATP1B3 inhibitior	+	0.9388	93.88%
MATE1 inhibitior	-	0.9609	96.09%
OCT2 inhibitior	-	0.8750	87.50%
BSEP inhibitior	-	0.7687	76.87%
P-glycoprotein inhibitior	-	0.9483	94.83%
P-glycoprotein substrate	-	0.6808	68.08%
CYP3A4 substrate	-	0.5249	52.49%
CYP2C9 substrate	-	0.8000	80.00%
CYP2D6 substrate	-	0.8551	85.51%
CYP3A4 inhibition	-	0.8216	82.16%
CYP2C9 inhibition	-	0.8325	83.25%
CYP2C19 inhibition	-	0.7686	76.86%
CYP2D6 inhibition	-	0.9031	90.31%
CYP1A2 inhibition	-	0.7166	71.66%
CYP2C8 inhibition	-	0.8401	84.01%
CYP inhibitory promiscuity	-	0.8820	88.20%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.7822	78.22%
Carcinogenicity (trinary)	Non-required	0.5327	53.27%
Eye corrosion	-	0.9808	98.08%
Eye irritation	-	0.9772	97.72%
Skin irritation	-	0.7588	75.88%
Skin corrosion	-	0.9245	92.45%
Ames mutagenesis	-	0.6500	65.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5909	59.09%
Micronuclear	+	0.8259	82.59%
Hepatotoxicity	-	0.5967	59.67%
skin sensitisation	-	0.8313	83.13%
Respiratory toxicity	+	0.8000	80.00%
Reproductive toxicity	+	0.7889	78.89%
Mitochondrial toxicity	+	0.8125	81.25%
Nephrotoxicity	-	0.8835	88.35%
Acute Oral Toxicity (c)	III	0.5900	59.00%
Estrogen receptor binding	-	0.6791	67.91%
Androgen receptor binding	-	0.6470	64.70%
Thyroid receptor binding	+	0.5686	56.86%
Glucocorticoid receptor binding	-	0.5096	50.96%
Aromatase binding	-	0.6441	64.41%
PPAR gamma	+	0.5870	58.70%
Honey bee toxicity	-	0.8326	83.26%
Biodegradation	-	0.8500	85.00%
Crustacea aquatic toxicity	-	0.7600	76.00%
Fish aquatic toxicity	-	0.7568	75.68%

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	98.60%	91.11%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	96.02%	94.45%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	92.40%	96.09%
CHEMBL2581	P07339	Cathepsin D	91.88%	98.95%
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	91.71%	96.38%
CHEMBL4040	P28482	MAP kinase ERK2	91.11%	83.82%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	90.96%	89.34%
CHEMBL1829	O15379	Histone deacetylase 3	89.70%	95.00%
CHEMBL4208	P20618	Proteasome component C5	89.47%	90.00%
CHEMBL1907605	P24864	Cyclin-dependent kinase 2/cyclin E1	89.29%	92.88%
CHEMBL3830	Q2M2I8	Adaptor-associated kinase	89.20%	83.10%
CHEMBL2964	P36507	Dual specificity mitogen-activated protein kinase kinase 2	89.05%	80.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	88.94%	95.56%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	88.27%	91.07%
CHEMBL4578	Q14680	Maternal embryonic leucine zipper kinase	86.81%	81.58%
CHEMBL1907600	Q00535	Cyclin-dependent kinase 5/CDK5 activator 1	86.36%	93.03%
CHEMBL222	P23975	Norepinephrine transporter	84.23%	96.06%
CHEMBL5261	Q7L7X3	Serine/threonine-protein kinase TAO1	82.94%	89.33%
CHEMBL3437	Q16853	Amine oxidase, copper containing	82.67%	94.00%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	82.16%	90.71%
CHEMBL1907602	P06493	Cyclin-dependent kinase 1/cyclin B1	81.91%	91.24%
CHEMBL4227	P25090	Lipoxin A4 receptor	81.90%	100.00%
CHEMBL221	P23219	Cyclooxygenase-1	81.73%	90.17%
CHEMBL2535	P11166	Glucose transporter	81.59%	98.75%
CHEMBL1937	Q92769	Histone deacetylase 2	81.29%	94.75%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	80.58%	85.14%
CHEMBL213	P08588	Beta-1 adrenergic receptor	80.02%	95.56%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 163187462
• LOTUS: LTS0170704
• wikiData: Q102165820