2-[(4-bromo-1H-pyrrole-2-carbonyl)amino]-3-(5-methyl-1,4-dihydroimidazol-5-yl)propanoic acid

Details

• Internal ID: 002d144f-b7ea-4611-a1c5-509760c7430d
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > N-acyl-alpha amino acids
• IUPAC Name: 2-[(4-bromo-1H-pyrrole-2-carbonyl)amino]-3-(5-methyl-1,4-dihydroimidazol-5-yl)propanoic acid
• InChI: InChI=1S/C12H15BrN4O3/c1-12(5-14-6-16-12)3-9(11(19)20)17-10(18)8-2-7(13)4-15-8/h2,4,6,9,15H,3,5H2,1H3,(H,14,16)(H,17,18)(H,19,20)
• InChI Key: FVXSWNCEYOEDFV-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₂H₁₅BrN₄O₃
• Molecular Weight: 343.18 g/mol
• Exact Mass: 342.03275 g/mol
• Topological Polar Surface Area (TPSA): 107.00 Ų
• XlogP: 0.30
• Atomic LogP (AlogP): 0.74
• H-Bond Acceptor: 4
• H-Bond Donor: 4
• Rotatable Bonds: 5

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.7796	77.96%
Caco-2	-	0.7377	73.77%
Blood Brain Barrier	+	0.7000	70.00%
Human oral bioavailability	+	0.5143	51.43%
Subcellular localzation	Mitochondria	0.5217	52.17%
OATP2B1 inhibitior	-	0.8586	85.86%
OATP1B1 inhibitior	+	0.8760	87.60%
OATP1B3 inhibitior	+	0.9422	94.22%
MATE1 inhibitior	-	0.8809	88.09%
OCT2 inhibitior	-	0.9000	90.00%
BSEP inhibitior	-	0.7631	76.31%
P-glycoprotein inhibitior	-	0.9588	95.88%
P-glycoprotein substrate	-	0.6134	61.34%
CYP3A4 substrate	+	0.5655	56.55%
CYP2C9 substrate	-	0.8063	80.63%
CYP2D6 substrate	-	0.8590	85.90%
CYP3A4 inhibition	-	0.7529	75.29%
CYP2C9 inhibition	-	0.7725	77.25%
CYP2C19 inhibition	-	0.7229	72.29%
CYP2D6 inhibition	-	0.8629	86.29%
CYP1A2 inhibition	-	0.6864	68.64%
CYP2C8 inhibition	-	0.8438	84.38%
CYP inhibitory promiscuity	-	0.8719	87.19%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.7743	77.43%
Carcinogenicity (trinary)	Non-required	0.5929	59.29%
Eye corrosion	-	0.9843	98.43%
Eye irritation	-	0.9918	99.18%
Skin irritation	-	0.7672	76.72%
Skin corrosion	-	0.9238	92.38%
Ames mutagenesis	-	0.5700	57.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6482	64.82%
Micronuclear	+	0.6800	68.00%
Hepatotoxicity	+	0.6125	61.25%
skin sensitisation	-	0.8407	84.07%
Respiratory toxicity	+	0.7556	75.56%
Reproductive toxicity	+	0.8111	81.11%
Mitochondrial toxicity	+	0.7375	73.75%
Nephrotoxicity	-	0.7284	72.84%
Acute Oral Toxicity (c)	III	0.6028	60.28%
Estrogen receptor binding	-	0.4746	47.46%
Androgen receptor binding	-	0.6579	65.79%
Thyroid receptor binding	-	0.6161	61.61%
Glucocorticoid receptor binding	+	0.6223	62.23%
Aromatase binding	+	0.6293	62.93%
PPAR gamma	-	0.5548	55.48%
Honey bee toxicity	-	0.8635	86.35%
Biodegradation	-	0.7750	77.50%
Crustacea aquatic toxicity	-	0.7700	77.00%
Fish aquatic toxicity	-	0.3863	38.63%

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	97.52%	96.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	96.38%	94.45%
CHEMBL221	P23219	Cyclooxygenase-1	96.25%	90.17%
CHEMBL2581	P07339	Cathepsin D	92.23%	98.95%
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	91.67%	96.38%
CHEMBL202	P00374	Dihydrofolate reductase	90.20%	89.92%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	88.73%	91.11%
CHEMBL4040	P28482	MAP kinase ERK2	85.73%	83.82%
CHEMBL4208	P20618	Proteasome component C5	85.28%	90.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	81.47%	95.56%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 85188899
• LOTUS: LTS0260109
• wikiData: Q105002967