Fusaperazine A

Details

• Internal ID: 049e7017-db5f-4667-a257-ba678784b196
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Alpha amino acids and derivatives
• IUPAC Name: (3S,6S)-3-[(4-hydroxyphenyl)methyl]-3,6-bis(methylsulfanyl)piperazine-2,5-dione
• InChI: InChI=1S/C13H16N2O3S2/c1-19-11-10(17)15-13(20-2,12(18)14-11)7-8-3-5-9(16)6-4-8/h3-6,11,16H,7H2,1-2H3,(H,14,18)(H,15,17)/t11-,13-/m0/s1
• InChI Key: ALVTZOKFXMRGEB-AAEUAGOBSA-N
• Popularity: 3 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₃H₁₆N₂O₃S₂
• Molecular Weight: 312.40 g/mol
• Exact Mass: 312.06023472 g/mol
• Topological Polar Surface Area (TPSA): 129.00 Ų
• XlogP: 1.70
• Atomic LogP (AlogP): 0.93
• H-Bond Acceptor: 5
• H-Bond Donor: 3
• Rotatable Bonds: 4

Synonyms

• (3S,6S)-3-[(4-hydroxyphenyl)methyl]-3,6-bis(methylsulfanyl)piperazine-2,5-dione
• DTXSID60894003
• Q63391658

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.8811	88.11%
Caco-2	-	0.5910	59.10%
Blood Brain Barrier	-	0.5750	57.50%
Human oral bioavailability	-	0.6000	60.00%
Subcellular localzation	Mitochondria	0.7035	70.35%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8821	88.21%
OATP1B3 inhibitior	+	0.9459	94.59%
MATE1 inhibitior	-	0.7800	78.00%
OCT2 inhibitior	-	0.8649	86.49%
BSEP inhibitior	-	0.7413	74.13%
P-glycoprotein inhibitior	-	0.9054	90.54%
P-glycoprotein substrate	-	0.5507	55.07%
CYP3A4 substrate	+	0.5256	52.56%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8199	81.99%
CYP3A4 inhibition	-	0.8277	82.77%
CYP2C9 inhibition	-	0.8046	80.46%
CYP2C19 inhibition	-	0.7421	74.21%
CYP2D6 inhibition	-	0.9193	91.93%
CYP1A2 inhibition	-	0.8443	84.43%
CYP2C8 inhibition	+	0.4657	46.57%
CYP inhibitory promiscuity	-	0.8233	82.33%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.7336	73.36%
Carcinogenicity (trinary)	Non-required	0.6691	66.91%
Eye corrosion	-	0.9909	99.09%
Eye irritation	-	0.9762	97.62%
Skin irritation	-	0.7697	76.97%
Skin corrosion	-	0.9373	93.73%
Ames mutagenesis	+	0.5046	50.46%
Human Ether-a-go-go-Related Gene inhibition	-	0.6920	69.20%
Micronuclear	+	0.8600	86.00%
Hepatotoxicity	+	0.6875	68.75%
skin sensitisation	-	0.8494	84.94%
Respiratory toxicity	+	0.6333	63.33%
Reproductive toxicity	+	0.8222	82.22%
Mitochondrial toxicity	+	0.7875	78.75%
Nephrotoxicity	+	0.5738	57.38%
Acute Oral Toxicity (c)	III	0.6609	66.09%
Estrogen receptor binding	-	0.7878	78.78%
Androgen receptor binding	+	0.5919	59.19%
Thyroid receptor binding	-	0.7101	71.01%
Glucocorticoid receptor binding	-	0.6955	69.55%
Aromatase binding	-	0.6520	65.20%
PPAR gamma	+	0.5908	59.08%
Honey bee toxicity	-	0.7527	75.27%
Biodegradation	-	0.7000	70.00%
Crustacea aquatic toxicity	+	0.5400	54.00%
Fish aquatic toxicity	-	0.4709	47.09%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	96.33%	98.95%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	94.96%	94.45%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	94.86%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	94.40%	96.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	88.87%	95.56%
CHEMBL5103	Q969S8	Histone deacetylase 10	85.91%	90.08%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	84.43%	94.00%
CHEMBL3922	P50579	Methionine aminopeptidase 2	83.29%	97.28%
CHEMBL5966	P55899	IgG receptor FcRn large subunit p51	82.44%	90.93%
CHEMBL5608	Q16288	NT-3 growth factor receptor	81.97%	95.89%
CHEMBL5852	Q96P65	Pyroglutamylated RFamide peptide receptor	80.57%	85.00%
CHEMBL4208	P20618	Proteasome component C5	80.54%	90.00%
CHEMBL2563	Q9UQL6	Histone deacetylase 5	80.18%	89.67%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 10267534
• LOTUS: LTS0220224
• wikiData: Q63391658