N-[3-(2-amino-5-oxo-1H-imidazol-4-ylidene)-2-hydroxypropyl]-4,5-dibromo-1H-pyrrole-2-carboxamide

Details

• Internal ID: 4bcf14a4-e549-4d3d-8e69-0fae7b4d35c8
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Carboxylic acid derivatives > Carboxylic acid amides > 2-heteroaryl carboxamides
• IUPAC Name: N-[3-(2-amino-5-oxo-1H-imidazol-4-ylidene)-2-hydroxypropyl]-4,5-dibromo-1H-pyrrole-2-carboxamide
• InChI: InChI=1S/C11H11Br2N5O3/c12-5-2-7(16-8(5)13)9(20)15-3-4(19)1-6-10(21)18-11(14)17-6/h1-2,4,16,19H,3H2,(H,15,20)(H3,14,17,18,21)
• InChI Key: AOPZOWUSQQHDPT-UHFFFAOYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₁H₁₁Br₂N₅O₃
• Molecular Weight: 421.04 g/mol
• Exact Mass: 420.92082 g/mol
• Topological Polar Surface Area (TPSA): 133.00 Ų
• XlogP: 0.10
• Atomic LogP (AlogP): -0.04
• H-Bond Acceptor: 5
• 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	+	0.9548	95.48%
Caco-2	-	0.8786	87.86%
Blood Brain Barrier	-	0.5000	50.00%
Human oral bioavailability	-	0.5143	51.43%
Subcellular localzation	Mitochondria	0.6517	65.17%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9164	91.64%
OATP1B3 inhibitior	+	0.9406	94.06%
MATE1 inhibitior	-	0.7409	74.09%
OCT2 inhibitior	-	0.9000	90.00%
BSEP inhibitior	-	0.7118	71.18%
P-glycoprotein inhibitior	-	0.9233	92.33%
P-glycoprotein substrate	-	0.5079	50.79%
CYP3A4 substrate	-	0.5103	51.03%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8461	84.61%
CYP3A4 inhibition	-	0.8685	86.85%
CYP2C9 inhibition	-	0.7782	77.82%
CYP2C19 inhibition	-	0.7649	76.49%
CYP2D6 inhibition	-	0.8913	89.13%
CYP1A2 inhibition	-	0.6386	63.86%
CYP2C8 inhibition	-	0.7754	77.54%
CYP inhibitory promiscuity	-	0.9461	94.61%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.7071	70.71%
Carcinogenicity (trinary)	Non-required	0.5198	51.98%
Eye corrosion	-	0.9814	98.14%
Eye irritation	-	0.9658	96.58%
Skin irritation	-	0.7715	77.15%
Skin corrosion	-	0.9215	92.15%
Ames mutagenesis	+	0.5800	58.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4558	45.58%
Micronuclear	+	0.7900	79.00%
Hepatotoxicity	+	0.5625	56.25%
skin sensitisation	-	0.8210	82.10%
Respiratory toxicity	+	0.6889	68.89%
Reproductive toxicity	+	0.8444	84.44%
Mitochondrial toxicity	+	0.8750	87.50%
Nephrotoxicity	-	0.9053	90.53%
Acute Oral Toxicity (c)	III	0.5892	58.92%
Estrogen receptor binding	-	0.5774	57.74%
Androgen receptor binding	-	0.6646	66.46%
Thyroid receptor binding	+	0.6384	63.84%
Glucocorticoid receptor binding	+	0.5664	56.64%
Aromatase binding	-	0.5166	51.66%
PPAR gamma	+	0.6319	63.19%
Honey bee toxicity	-	0.8593	85.93%
Biodegradation	-	0.8750	87.50%
Crustacea aquatic toxicity	-	0.7000	70.00%
Fish aquatic toxicity	-	0.6961	69.61%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	97.60%	94.45%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	97.15%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.01%	96.09%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	94.60%	89.34%
CHEMBL221	P23219	Cyclooxygenase-1	93.56%	90.17%
CHEMBL4224	P49759	Dual specificty protein kinase CLK1	88.99%	85.30%
CHEMBL1829	O15379	Histone deacetylase 3	88.45%	95.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	88.34%	95.56%
CHEMBL4040	P28482	MAP kinase ERK2	87.01%	83.82%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	86.59%	91.07%
CHEMBL1937	Q92769	Histone deacetylase 2	86.38%	94.75%
CHEMBL2581	P07339	Cathepsin D	86.35%	98.95%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	85.54%	90.71%
CHEMBL1907605	P24864	Cyclin-dependent kinase 2/cyclin E1	85.28%	92.88%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	85.09%	85.14%
CHEMBL3137261	O14744	PRMT5/MEP50 complex	85.01%	100.00%
CHEMBL4208	P20618	Proteasome component C5	84.60%	90.00%
CHEMBL2563	Q9UQL6	Histone deacetylase 5	84.59%	89.67%
CHEMBL2964	P36507	Dual specificity mitogen-activated protein kinase kinase 2	83.99%	80.00%
CHEMBL3401	O75469	Pregnane X receptor	83.36%	94.73%
CHEMBL4073	P09237	Matrix metalloproteinase 7	82.36%	97.56%
CHEMBL255	P29275	Adenosine A2b receptor	82.15%	98.59%
CHEMBL3060	Q9Y345	Glycine transporter 2	81.88%	99.17%
CHEMBL4578	Q14680	Maternal embryonic leucine zipper kinase	81.85%	81.58%
CHEMBL3267	P48736	PI3-kinase p110-gamma subunit	81.09%	95.71%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	80.04%	96.00%
CHEMBL4227	P25090	Lipoxin A4 receptor	80.00%	100.00%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 163037497
• LOTUS: LTS0108536
• wikiData: Q104915881