5,15-Dihydroxy-16-methoxy-21,22-dithia-3,13-diazahexacyclo[9.9.2.01,13.03,11.04,9.014,19]docos-6-ene-2,8,12,18-tetrone

Details

• Internal ID: b52b297c-f89b-43fe-bc81-2d0a15f6bcd2
• Taxonomy: Organoheterocyclic compounds > Diazinanes > Piperazines > Thiodioxopiperazines > Epipolythiodioxopiperazines
• IUPAC Name: 5,15-dihydroxy-16-methoxy-21,22-dithia-3,13-diazahexacyclo[9.9.2.01,13.03,11.04,9.014,19]docos-6-ene-2,8,12,18-tetrone
• InChI: InChI=1S/C19H20N2O7S2/c1-28-12-4-11(24)8-6-19-16(26)20-13-7(9(22)2-3-10(13)23)5-18(20,29-30-19)17(27)21(19)14(8)15(12)25/h2-3,7-8,10,12-15,23,25H,4-6H2,1H3
• InChI Key: YKOHVJYVUXMVQJ-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₉H₂₀N₂O₇S₂
• Molecular Weight: 452.50 g/mol
• Exact Mass: 452.07119333 g/mol
• Topological Polar Surface Area (TPSA): 175.00 Ų
• XlogP: -2.20
• Atomic LogP (AlogP): -0.93
• H-Bond Acceptor: 9
• H-Bond Donor: 2
• Rotatable Bonds: 1

Synonyms

• 1210807-30-9

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.8405	84.05%
Caco-2	-	0.7596	75.96%
Blood Brain Barrier	-	0.5250	52.50%
Human oral bioavailability	+	0.5714	57.14%
Subcellular localzation	Mitochondria	0.6118	61.18%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9121	91.21%
OATP1B3 inhibitior	+	0.9382	93.82%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.7544	75.44%
BSEP inhibitior	-	0.7729	77.29%
P-glycoprotein inhibitior	-	0.5749	57.49%
P-glycoprotein substrate	-	0.5956	59.56%
CYP3A4 substrate	+	0.6302	63.02%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8630	86.30%
CYP3A4 inhibition	-	0.8829	88.29%
CYP2C9 inhibition	-	0.7655	76.55%
CYP2C19 inhibition	-	0.7585	75.85%
CYP2D6 inhibition	-	0.8829	88.29%
CYP1A2 inhibition	-	0.7893	78.93%
CYP2C8 inhibition	-	0.8440	84.40%
CYP inhibitory promiscuity	-	0.8384	83.84%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.8800	88.00%
Carcinogenicity (trinary)	Non-required	0.5689	56.89%
Eye corrosion	-	0.9834	98.34%
Eye irritation	-	0.9530	95.30%
Skin irritation	-	0.7532	75.32%
Skin corrosion	-	0.9193	91.93%
Ames mutagenesis	-	0.6828	68.28%
Human Ether-a-go-go-Related Gene inhibition	-	0.6624	66.24%
Micronuclear	+	0.8200	82.00%
Hepatotoxicity	+	0.5963	59.63%
skin sensitisation	-	0.8501	85.01%
Respiratory toxicity	+	0.7778	77.78%
Reproductive toxicity	+	0.8556	85.56%
Mitochondrial toxicity	+	0.9375	93.75%
Nephrotoxicity	+	0.6875	68.75%
Acute Oral Toxicity (c)	III	0.5512	55.12%
Estrogen receptor binding	+	0.6874	68.74%
Androgen receptor binding	+	0.7290	72.90%
Thyroid receptor binding	-	0.6270	62.70%
Glucocorticoid receptor binding	-	0.4752	47.52%
Aromatase binding	-	0.4894	48.94%
PPAR gamma	+	0.6327	63.27%
Honey bee toxicity	-	0.6785	67.85%
Biodegradation	-	0.8250	82.50%
Crustacea aquatic toxicity	+	0.6500	65.00%
Fish aquatic toxicity	+	0.8082	80.82%

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	97.29%	96.09%
CHEMBL2581	P07339	Cathepsin D	96.11%	98.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	94.90%	91.11%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	94.67%	85.14%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	88.71%	95.56%
CHEMBL4040	P28482	MAP kinase ERK2	87.54%	83.82%
CHEMBL4208	P20618	Proteasome component C5	86.91%	90.00%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	86.58%	94.45%
CHEMBL3137262	O60341	LSD1/CoREST complex	86.38%	97.09%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	81.14%	96.77%
CHEMBL5608	Q16288	NT-3 growth factor receptor	80.62%	95.89%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 139291026
• LOTUS: LTS0269276
• wikiData: Q104201797