[9a-hydroxy-3-(hydroxymethyl)-2-methyl-3,10a-bis(methylsulfanyl)-1,4,7-trioxo-6,10-dihydro-5aH-pyrazino[1,2-a]indol-6-yl] acetate

Details

• Internal ID: c3b8e6b4-f4ba-4898-aaa2-41b9c73d7715
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Alpha amino acids and derivatives
• IUPAC Name: [9a-hydroxy-3-(hydroxymethyl)-2-methyl-3,10a-bis(methylsulfanyl)-1,4,7-trioxo-6,10-dihydro-5aH-pyrazino[1,2-a]indol-6-yl] acetate
• InChI: InChI=1S/C17H22N2O7S2/c1-9(21)26-11-10(22)5-6-15(25)7-16(27-3)13(23)18(2)17(8-20,28-4)14(24)19(16)12(11)15/h5-6,11-12,20,25H,7-8H2,1-4H3
• InChI Key: UDENPRNEBPZXPX-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₇H₂₂N₂O₇S₂
• Molecular Weight: 430.50 g/mol
• Exact Mass: 430.08684339 g/mol
• Topological Polar Surface Area (TPSA): 175.00 Ų
• XlogP: -0.60
• Atomic LogP (AlogP): -1.03
• H-Bond Acceptor: 9
• H-Bond Donor: 2
• Rotatable Bonds: 4

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.6060	60.60%
Caco-2	-	0.5187	51.87%
Blood Brain Barrier	-	0.7500	75.00%
Human oral bioavailability	-	0.6000	60.00%
Subcellular localzation	Mitochondria	0.3892	38.92%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8737	87.37%
OATP1B3 inhibitior	+	0.9329	93.29%
MATE1 inhibitior	-	0.9000	90.00%
OCT2 inhibitior	-	0.8750	87.50%
BSEP inhibitior	-	0.7016	70.16%
P-glycoprotein inhibitior	-	0.6483	64.83%
P-glycoprotein substrate	-	0.5094	50.94%
CYP3A4 substrate	+	0.6586	65.86%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8789	87.89%
CYP3A4 inhibition	-	0.8783	87.83%
CYP2C9 inhibition	-	0.7685	76.85%
CYP2C19 inhibition	-	0.8038	80.38%
CYP2D6 inhibition	-	0.9143	91.43%
CYP1A2 inhibition	-	0.8213	82.13%
CYP2C8 inhibition	-	0.7631	76.31%
CYP inhibitory promiscuity	-	0.7828	78.28%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.9300	93.00%
Carcinogenicity (trinary)	Non-required	0.5357	53.57%
Eye corrosion	-	0.9858	98.58%
Eye irritation	-	0.9575	95.75%
Skin irritation	-	0.7618	76.18%
Skin corrosion	-	0.9259	92.59%
Ames mutagenesis	+	0.5100	51.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.6892	68.92%
Micronuclear	+	0.7300	73.00%
Hepatotoxicity	+	0.6680	66.80%
skin sensitisation	-	0.8484	84.84%
Respiratory toxicity	+	0.7111	71.11%
Reproductive toxicity	+	0.8444	84.44%
Mitochondrial toxicity	+	0.8750	87.50%
Nephrotoxicity	+	0.4719	47.19%
Acute Oral Toxicity (c)	III	0.5607	56.07%
Estrogen receptor binding	+	0.5336	53.36%
Androgen receptor binding	+	0.7123	71.23%
Thyroid receptor binding	+	0.6017	60.17%
Glucocorticoid receptor binding	+	0.6230	62.30%
Aromatase binding	-	0.5786	57.86%
PPAR gamma	+	0.5865	58.65%
Honey bee toxicity	-	0.7843	78.43%
Biodegradation	-	0.9000	90.00%
Crustacea aquatic toxicity	-	0.5600	56.00%
Fish aquatic toxicity	-	0.4810	48.10%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	97.61%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.51%	96.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	89.21%	94.45%
CHEMBL1293249	Q13887	Kruppel-like factor 5	88.22%	86.33%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	87.54%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	85.58%	95.56%
CHEMBL4208	P20618	Proteasome component C5	85.37%	90.00%
CHEMBL253	P34972	Cannabinoid CB2 receptor	85.20%	97.25%
CHEMBL340	P08684	Cytochrome P450 3A4	82.99%	91.19%
CHEMBL1806	P11388	DNA topoisomerase II alpha	82.08%	89.00%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	82.01%	85.14%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 162815367
• LOTUS: LTS0138467
• wikiData: Q104198083