Lasiodipline B

Details

• Internal ID: b0ebe96d-af74-4f5b-a6b3-2d7d1948d627
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Alpha amino acids and derivatives
• IUPAC Name: (3R,6R)-1,6-dimethyl-3,6-bis(methylsulfanyl)piperazine-2,5-dione
• InChI: InChI=1S/C8H14N2O2S2/c1-8(14-4)7(12)9-5(13-3)6(11)10(8)2/h5H,1-4H3,(H,9,12)/t5-,8-/m1/s1
• InChI Key: WCPLIKLNRAJXLF-SVGQVSJJSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₈H₁₄N₂O₂S₂
• Molecular Weight: 234.30 g/mol
• Exact Mass: 234.04967004 g/mol
• Topological Polar Surface Area (TPSA): 100.00 Ų
• XlogP: 0.60
• Atomic LogP (AlogP): 0.34
• H-Bond Acceptor: 4
• H-Bond Donor: 1
• Rotatable Bonds: 2

Synonyms

• RefChem:152406
• (3R,6R)-1,6-dimethyl-3,6-bis(methylsulfanyl)piperazine-2,5-dione
• (3R,6R)-5-Hydroxy-1,6-dimethyl-3,6-bis(methylsulphanyl)-1,2,3,6-tetrahydropyrazin-2-one
• CHEBI:223190
• (3R,6R)-1,6-dimethyl-3,6-bis(methylsulanyl)piperazine-2,5-dione

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.6984	69.84%
Caco-2	+	0.5807	58.07%
Blood Brain Barrier	+	0.9500	95.00%
Human oral bioavailability	+	0.5571	55.71%
Subcellular localzation	Mitochondria	0.5754	57.54%
OATP2B1 inhibitior	-	0.8575	85.75%
OATP1B1 inhibitior	+	0.9314	93.14%
OATP1B3 inhibitior	+	0.9467	94.67%
MATE1 inhibitior	-	0.8800	88.00%
OCT2 inhibitior	-	0.9000	90.00%
BSEP inhibitior	-	0.9430	94.30%
P-glycoprotein inhibitior	-	0.9462	94.62%
P-glycoprotein substrate	-	0.7991	79.91%
CYP3A4 substrate	-	0.5143	51.43%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8823	88.23%
CYP3A4 inhibition	-	0.8948	89.48%
CYP2C9 inhibition	-	0.7967	79.67%
CYP2C19 inhibition	-	0.8027	80.27%
CYP2D6 inhibition	-	0.9646	96.46%
CYP1A2 inhibition	-	0.8565	85.65%
CYP2C8 inhibition	-	0.9842	98.42%
CYP inhibitory promiscuity	-	0.9100	91.00%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.8513	85.13%
Carcinogenicity (trinary)	Non-required	0.6393	63.93%
Eye corrosion	-	0.9627	96.27%
Eye irritation	-	0.8380	83.80%
Skin irritation	-	0.6528	65.28%
Skin corrosion	-	0.8968	89.68%
Ames mutagenesis	-	0.5100	51.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6635	66.35%
Micronuclear	+	0.6800	68.00%
Hepatotoxicity	+	0.8426	84.26%
skin sensitisation	-	0.8704	87.04%
Respiratory toxicity	+	0.5889	58.89%
Reproductive toxicity	+	0.5667	56.67%
Mitochondrial toxicity	+	0.7375	73.75%
Nephrotoxicity	+	0.6464	64.64%
Acute Oral Toxicity (c)	III	0.6169	61.69%
Estrogen receptor binding	-	0.8407	84.07%
Androgen receptor binding	-	0.6259	62.59%
Thyroid receptor binding	-	0.6176	61.76%
Glucocorticoid receptor binding	-	0.8746	87.46%
Aromatase binding	-	0.7383	73.83%
PPAR gamma	-	0.7606	76.06%
Honey bee toxicity	-	0.8069	80.69%
Biodegradation	-	0.6750	67.50%
Crustacea aquatic toxicity	+	0.5500	55.00%
Fish aquatic toxicity	-	0.8577	85.77%

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	92.67%	96.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	90.47%	95.56%
CHEMBL253	P34972	Cannabinoid CB2 receptor	90.05%	97.25%
CHEMBL2581	P07339	Cathepsin D	89.79%	98.95%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	86.89%	94.45%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	86.52%	85.14%
CHEMBL1937	Q92769	Histone deacetylase 2	85.09%	94.75%
CHEMBL4072	P07858	Cathepsin B	82.93%	93.67%
CHEMBL5697	Q9GZT9	Egl nine homolog 1	81.89%	93.40%
CHEMBL255	P29275	Adenosine A2b receptor	80.61%	98.59%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 139587705
• LOTUS: LTS0194922
• wikiData: Q77572295