CID 10783554

Details

• Internal ID: b8f625d3-efb6-46b5-9484-03bfddd996b8
• 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)-5-methyl-1,4-dihydroimidazol-3-ium-5-yl]propanoate
• 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)/t9-,12+/m1/s1
• InChI Key: FVXSWNCEYOEDFV-SKDRFNHKSA-N
• Popularity: 3 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): 111.00 Ų
• XlogP: 0.90
• Atomic LogP (AlogP): -2.51
• 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	+	0.7477	74.77%
Caco-2	-	0.7377	73.77%
Blood Brain Barrier	+	0.6500	65.00%
Human oral bioavailability	+	0.7000	70.00%
Subcellular localzation	Lysosomes	0.5124	51.24%
OATP2B1 inhibitior	-	0.8586	85.86%
OATP1B1 inhibitior	+	0.8989	89.89%
OATP1B3 inhibitior	+	0.9412	94.12%
MATE1 inhibitior	-	0.9209	92.09%
OCT2 inhibitior	-	0.8500	85.00%
BSEP inhibitior	-	0.7631	76.31%
P-glycoprotein inhibitior	-	0.9588	95.88%
P-glycoprotein substrate	+	0.5276	52.76%
CYP3A4 substrate	+	0.5790	57.90%
CYP2C9 substrate	-	0.8044	80.44%
CYP2D6 substrate	-	0.8703	87.03%
CYP3A4 inhibition	-	0.5921	59.21%
CYP2C9 inhibition	-	0.7299	72.99%
CYP2C19 inhibition	-	0.6413	64.13%
CYP2D6 inhibition	-	0.8410	84.10%
CYP1A2 inhibition	-	0.6260	62.60%
CYP2C8 inhibition	-	0.8100	81.00%
CYP inhibitory promiscuity	-	0.7874	78.74%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.7422	74.22%
Carcinogenicity (trinary)	Non-required	0.5903	59.03%
Eye corrosion	-	0.9827	98.27%
Eye irritation	-	0.9918	99.18%
Skin irritation	-	0.7648	76.48%
Skin corrosion	-	0.9207	92.07%
Ames mutagenesis	+	0.5100	51.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6482	64.82%
Micronuclear	+	0.7000	70.00%
Hepatotoxicity	-	0.5073	50.73%
skin sensitisation	-	0.8338	83.38%
Respiratory toxicity	+	0.5444	54.44%
Reproductive toxicity	+	0.8556	85.56%
Mitochondrial toxicity	+	0.7250	72.50%
Nephrotoxicity	+	0.4505	45.05%
Acute Oral Toxicity (c)	III	0.5873	58.73%
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	-	0.7830	78.30%
Biodegradation	-	0.7750	77.50%
Crustacea aquatic toxicity	-	0.5700	57.00%
Fish aquatic toxicity	-	0.4166	41.66%

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	97.96%	96.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	97.83%	94.45%
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	95.27%	96.38%
CHEMBL221	P23219	Cyclooxygenase-1	92.84%	90.17%
CHEMBL2581	P07339	Cathepsin D	92.01%	98.95%
CHEMBL4072	P07858	Cathepsin B	89.60%	93.67%
CHEMBL1907605	P24864	Cyclin-dependent kinase 2/cyclin E1	89.41%	92.88%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	88.43%	91.11%
CHEMBL1907602	P06493	Cyclin-dependent kinase 1/cyclin B1	88.04%	91.24%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	88.01%	95.56%
CHEMBL202	P00374	Dihydrofolate reductase	86.02%	89.92%
CHEMBL1907600	Q00535	Cyclin-dependent kinase 5/CDK5 activator 1	85.58%	93.03%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	85.39%	91.07%
CHEMBL4208	P20618	Proteasome component C5	83.82%	90.00%
CHEMBL4040	P28482	MAP kinase ERK2	83.47%	83.82%
CHEMBL340	P08684	Cytochrome P450 3A4	82.21%	91.19%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 10783554
• LOTUS: LTS0261048
• wikiData: Q105002966