2-[9-[2-(dimethylamino)ethyl]-3,4,6,7-tetramethoxy-2,8-bis(methylsulfanyl)-5,10-dioxothianthren-1-yl]-N,N-dimethylethanamine

Details

• Internal ID: 896a81fc-2aeb-44cc-8ce5-45b7634ae803
• Taxonomy: Organoheterocyclic compounds > Benzodithiins > 1,4-benzodithiins > Thianthrenes
• IUPAC Name: 2-[9-[2-(dimethylamino)ethyl]-3,4,6,7-tetramethoxy-2,8-bis(methylsulfanyl)-5,10-dioxothianthren-1-yl]-N,N-dimethylethanamine
• InChI: InChI=1S/C26H38N2O6S4/c1-27(2)13-11-15-21(35-9)17(31-5)19(33-7)25-23(15)37(29)24-16(12-14-28(3)4)22(36-10)18(32-6)20(34-8)26(24)38(25)30/h11-14H2,1-10H3
• InChI Key: ONZSWADZPGSWMV-UHFFFAOYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₆H₃₈N₂O₆S₄
• Molecular Weight: 602.90 g/mol
• Exact Mass: 602.16127163 g/mol
• Topological Polar Surface Area (TPSA): 167.00 Ų
• XlogP: 3.10
• Atomic LogP (AlogP): 4.02
• H-Bond Acceptor: 10
• H-Bond Donor: 0
• Rotatable Bonds: 12

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9545	95.45%
Caco-2	-	0.5739	57.39%
Blood Brain Barrier	+	0.6000	60.00%
Human oral bioavailability	+	0.5429	54.29%
Subcellular localzation	Lysosomes	0.4778	47.78%
OATP2B1 inhibitior	-	0.8577	85.77%
OATP1B1 inhibitior	+	0.8985	89.85%
OATP1B3 inhibitior	+	0.9356	93.56%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.6750	67.50%
BSEP inhibitior	+	0.7260	72.60%
P-glycoprotein inhibitior	+	0.6873	68.73%
P-glycoprotein substrate	-	0.8236	82.36%
CYP3A4 substrate	+	0.6211	62.11%
CYP2C9 substrate	+	0.5853	58.53%
CYP2D6 substrate	+	0.5825	58.25%
CYP3A4 inhibition	-	0.6797	67.97%
CYP2C9 inhibition	-	0.6931	69.31%
CYP2C19 inhibition	-	0.6824	68.24%
CYP2D6 inhibition	-	0.8036	80.36%
CYP1A2 inhibition	-	0.6652	66.52%
CYP2C8 inhibition	-	0.8883	88.83%
CYP inhibitory promiscuity	-	0.7952	79.52%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.6400	64.00%
Carcinogenicity (trinary)	Non-required	0.6094	60.94%
Eye corrosion	-	0.9786	97.86%
Eye irritation	-	0.8655	86.55%
Skin irritation	-	0.7750	77.50%
Skin corrosion	-	0.9223	92.23%
Ames mutagenesis	-	0.6000	60.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5506	55.06%
Micronuclear	+	0.5700	57.00%
Hepatotoxicity	+	0.5375	53.75%
skin sensitisation	-	0.8415	84.15%
Respiratory toxicity	+	0.7111	71.11%
Reproductive toxicity	+	0.7444	74.44%
Mitochondrial toxicity	+	0.7375	73.75%
Nephrotoxicity	-	0.6509	65.09%
Acute Oral Toxicity (c)	III	0.6423	64.23%
Estrogen receptor binding	+	0.6882	68.82%
Androgen receptor binding	+	0.6686	66.86%
Thyroid receptor binding	+	0.5608	56.08%
Glucocorticoid receptor binding	+	0.7456	74.56%
Aromatase binding	+	0.7001	70.01%
PPAR gamma	+	0.5947	59.47%
Honey bee toxicity	-	0.5704	57.04%
Biodegradation	-	0.7000	70.00%
Crustacea aquatic toxicity	-	0.5300	53.00%
Fish aquatic toxicity	+	0.9435	94.35%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL240	Q12809	HERG	96.18%	89.76%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	93.35%	96.09%
CHEMBL2581	P07339	Cathepsin D	90.91%	98.95%
CHEMBL4040	P28482	MAP kinase ERK2	86.88%	83.82%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	86.21%	96.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	84.84%	95.56%
CHEMBL215	P09917	Arachidonate 5-lipoxygenase	82.80%	92.68%
CHEMBL3060	Q9Y345	Glycine transporter 2	80.29%	99.17%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 21774723
• LOTUS: LTS0155146
• wikiData: Q105195238