(2R)-2-[(4-bromo-1H-pyrrole-2-carbonyl)amino]-3-[(5S)-1,5-dimethyl-4H-imidazol-5-yl]propanoic acid

Details

• Internal ID: e68cd755-d895-4ea0-bbfb-98b4bc6b6de5
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > N-acyl-alpha amino acids
• IUPAC Name: (2R)-2-[(4-bromo-1H-pyrrole-2-carbonyl)amino]-3-[(5S)-1,5-dimethyl-4H-imidazol-5-yl]propanoic acid
• InChI: InChI=1S/C13H17BrN4O3/c1-13(6-15-7-18(13)2)4-10(12(20)21)17-11(19)9-3-8(14)5-16-9/h3,5,7,10,16H,4,6H2,1-2H3,(H,17,19)(H,20,21)/t10-,13+/m1/s1
• InChI Key: ANULMRIBANGUFA-MFKMUULPSA-N
• Popularity: 3 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): 97.80 Ų
• XlogP: 0.40
• Atomic LogP (AlogP): 1.08
• H-Bond Acceptor: 4
• H-Bond Donor: 3
• Rotatable Bonds: 5

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.7445	74.45%
Caco-2	-	0.5564	55.64%
Blood Brain Barrier	+	0.6500	65.00%
Human oral bioavailability	-	0.5286	52.86%
Subcellular localzation	Lysosomes	0.5461	54.61%
OATP2B1 inhibitior	-	0.8598	85.98%
OATP1B1 inhibitior	+	0.9078	90.78%
OATP1B3 inhibitior	+	0.9366	93.66%
MATE1 inhibitior	-	0.8809	88.09%
OCT2 inhibitior	-	0.8750	87.50%
BSEP inhibitior	-	0.7124	71.24%
P-glycoprotein inhibitior	-	0.9239	92.39%
P-glycoprotein substrate	-	0.5413	54.13%
CYP3A4 substrate	+	0.5875	58.75%
CYP2C9 substrate	-	0.8063	80.63%
CYP2D6 substrate	-	0.8590	85.90%
CYP3A4 inhibition	-	0.7774	77.74%
CYP2C9 inhibition	-	0.7132	71.32%
CYP2C19 inhibition	-	0.6627	66.27%
CYP2D6 inhibition	-	0.8514	85.14%
CYP1A2 inhibition	-	0.7083	70.83%
CYP2C8 inhibition	-	0.8513	85.13%
CYP inhibitory promiscuity	-	0.9109	91.09%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.7743	77.43%
Carcinogenicity (trinary)	Non-required	0.5951	59.51%
Eye corrosion	-	0.9827	98.27%
Eye irritation	-	0.9773	97.73%
Skin irritation	-	0.7629	76.29%
Skin corrosion	-	0.9167	91.67%
Ames mutagenesis	-	0.5600	56.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5968	59.68%
Micronuclear	+	0.7000	70.00%
Hepatotoxicity	+	0.5094	50.94%
skin sensitisation	-	0.8398	83.98%
Respiratory toxicity	+	0.7556	75.56%
Reproductive toxicity	+	0.8535	85.35%
Mitochondrial toxicity	+	0.7625	76.25%
Nephrotoxicity	-	0.7872	78.72%
Acute Oral Toxicity (c)	III	0.6030	60.30%
Estrogen receptor binding	-	0.5110	51.10%
Androgen receptor binding	-	0.5989	59.89%
Thyroid receptor binding	-	0.5574	55.74%
Glucocorticoid receptor binding	-	0.4691	46.91%
Aromatase binding	+	0.6940	69.40%
PPAR gamma	-	0.6295	62.95%
Honey bee toxicity	-	0.8874	88.74%
Biodegradation	-	0.7750	77.50%
Crustacea aquatic toxicity	-	0.7700	77.00%
Fish aquatic toxicity	+	0.8729	87.29%

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	99.08%	96.09%
CHEMBL4040	P28482	MAP kinase ERK2	97.21%	83.82%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	95.97%	94.45%
CHEMBL2581	P07339	Cathepsin D	95.63%	98.95%
CHEMBL221	P23219	Cyclooxygenase-1	94.96%	90.17%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	91.52%	85.14%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	90.09%	95.56%
CHEMBL202	P00374	Dihydrofolate reductase	89.97%	89.92%
CHEMBL4208	P20618	Proteasome component C5	87.54%	90.00%
CHEMBL1293277	O15118	Niemann-Pick C1 protein	84.88%	81.11%
CHEMBL2095164	P49354	Geranylgeranyl transferase type I	83.99%	92.80%
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	82.45%	96.38%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	81.74%	91.11%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 10043855
• LOTUS: LTS0251348
• wikiData: Q104915419