(3S,6R)-6-(para-hydroxybenzyl)-1,4-dimethyl-3,6-bis(methylthio)piperazine-2,5-dione

Details

• Internal ID: 6fac3ebe-7ff9-48ca-8521-7972c8069c27
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Alpha amino acids and derivatives
• IUPAC Name: (3R,6S)-3-[(4-hydroxyphenyl)methyl]-1,4-dimethyl-3,6-bis(methylsulfanyl)piperazine-2,5-dione
• InChI: InChI=1S/C15H20N2O3S2/c1-16-13(21-3)12(19)17(2)15(22-4,14(16)20)9-10-5-7-11(18)8-6-10/h5-8,13,18H,9H2,1-4H3/t13-,15+/m0/s1
• InChI Key: BBABCVLEKGIJIE-DZGCQCFKSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₀N₂O₃S₂
• Molecular Weight: 340.50 g/mol
• Exact Mass: 340.09153485 g/mol
• Topological Polar Surface Area (TPSA): 111.00 Ų
• XlogP: 2.00
• Atomic LogP (AlogP): 1.61
• H-Bond Acceptor: 5
• H-Bond Donor: 1
• Rotatable Bonds: 4

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.6527	65.27%
Caco-2	+	0.7263	72.63%
Blood Brain Barrier	-	0.5000	50.00%
Human oral bioavailability	-	0.6857	68.57%
Subcellular localzation	Mitochondria	0.6769	67.69%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8382	83.82%
OATP1B3 inhibitior	+	0.9386	93.86%
MATE1 inhibitior	-	0.7800	78.00%
OCT2 inhibitior	-	0.7463	74.63%
BSEP inhibitior	-	0.8129	81.29%
P-glycoprotein inhibitior	-	0.7638	76.38%
P-glycoprotein substrate	-	0.7065	70.65%
CYP3A4 substrate	+	0.5758	57.58%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8199	81.99%
CYP3A4 inhibition	-	0.6508	65.08%
CYP2C9 inhibition	-	0.6561	65.61%
CYP2C19 inhibition	-	0.6678	66.78%
CYP2D6 inhibition	-	0.9236	92.36%
CYP1A2 inhibition	-	0.7970	79.70%
CYP2C8 inhibition	-	0.7190	71.90%
CYP inhibitory promiscuity	-	0.5640	56.40%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.7713	77.13%
Carcinogenicity (trinary)	Non-required	0.6423	64.23%
Eye corrosion	-	0.9891	98.91%
Eye irritation	-	0.9519	95.19%
Skin irritation	-	0.7554	75.54%
Skin corrosion	-	0.9258	92.58%
Ames mutagenesis	-	0.5654	56.54%
Human Ether-a-go-go-Related Gene inhibition	-	0.5371	53.71%
Micronuclear	+	0.7100	71.00%
Hepatotoxicity	+	0.6625	66.25%
skin sensitisation	-	0.8611	86.11%
Respiratory toxicity	+	0.6889	68.89%
Reproductive toxicity	+	0.6444	64.44%
Mitochondrial toxicity	+	0.8750	87.50%
Nephrotoxicity	+	0.6260	62.60%
Acute Oral Toxicity (c)	III	0.6616	66.16%
Estrogen receptor binding	+	0.5792	57.92%
Androgen receptor binding	+	0.6817	68.17%
Thyroid receptor binding	+	0.6611	66.11%
Glucocorticoid receptor binding	-	0.5635	56.35%
Aromatase binding	+	0.6065	60.65%
PPAR gamma	+	0.5739	57.39%
Honey bee toxicity	-	0.8285	82.85%
Biodegradation	-	0.8500	85.00%
Crustacea aquatic toxicity	+	0.6500	65.00%
Fish aquatic toxicity	+	0.6661	66.61%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	99.22%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.36%	96.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	90.50%	95.56%
CHEMBL5697	Q9GZT9	Egl nine homolog 1	86.01%	93.40%
CHEMBL5103	Q969S8	Histone deacetylase 10	84.85%	90.08%
CHEMBL1293249	Q13887	Kruppel-like factor 5	84.25%	86.33%
CHEMBL5966	P55899	IgG receptor FcRn large subunit p51	83.34%	90.93%
CHEMBL2553	Q15418	Ribosomal protein S6 kinase alpha 1	83.20%	85.11%
CHEMBL2563	Q9UQL6	Histone deacetylase 5	81.61%	89.67%
CHEMBL3922	P50579	Methionine aminopeptidase 2	81.33%	97.28%
CHEMBL1937	Q92769	Histone deacetylase 2	81.22%	94.75%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	80.27%	90.71%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	80.26%	85.14%
CHEMBL3864	Q06124	Protein-tyrosine phosphatase 2C	80.25%	94.42%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 146683984
• LOTUS: LTS0000394
• wikiData: Q104922582