10-[2-(1-Methylpiperidin-2-yl)ethyl]-2-methylsulfanylphenothiazine 5,5-dioxide

Details

• Internal ID: d7c9445b-7411-4988-9414-f333f88c4868
• Taxonomy: Organoheterocyclic compounds > Benzothiazines > Phenothiazines
• IUPAC Name: 10-[2-(1-methylpiperidin-2-yl)ethyl]-2-methylsulfanylphenothiazine 5,5-dioxide
• InChI: InChI=1S/C21H26N2O2S2/c1-22-13-6-5-7-16(22)12-14-23-18-8-3-4-9-20(18)27(24,25)21-11-10-17(26-2)15-19(21)23/h3-4,8-11,15-16H,5-7,12-14H2,1-2H3
• InChI Key: YVKXVUABTJSMKC-UHFFFAOYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₁H₂₆N₂O₂S₂
• Molecular Weight: 402.60 g/mol
• Exact Mass: 402.14357042 g/mol
• Topological Polar Surface Area (TPSA): 74.30 Ų
• XlogP: 4.60
• Atomic LogP (AlogP): 4.57
• H-Bond Acceptor: 5
• H-Bond Donor: 0
• Rotatable Bonds: 4

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9616	96.16%
Caco-2	+	0.6038	60.38%
Blood Brain Barrier	+	0.9500	95.00%
Human oral bioavailability	-	0.6143	61.43%
Subcellular localzation	Plasma membrane	0.4333	43.33%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9132	91.32%
OATP1B3 inhibitior	+	0.9400	94.00%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.5250	52.50%
BSEP inhibitior	+	0.8863	88.63%
P-glycoprotein inhibitior	+	0.9274	92.74%
P-glycoprotein substrate	+	0.6405	64.05%
CYP3A4 substrate	-	0.5052	50.52%
CYP2C9 substrate	+	0.7613	76.13%
CYP2D6 substrate	+	0.6022	60.22%
CYP3A4 inhibition	-	0.5617	56.17%
CYP2C9 inhibition	-	0.8411	84.11%
CYP2C19 inhibition	-	0.7840	78.40%
CYP2D6 inhibition	-	0.7633	76.33%
CYP1A2 inhibition	-	0.7973	79.73%
CYP2C8 inhibition	-	0.7725	77.25%
CYP inhibitory promiscuity	-	0.7394	73.94%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.6600	66.00%
Carcinogenicity (trinary)	Non-required	0.6299	62.99%
Eye corrosion	-	0.9806	98.06%
Eye irritation	-	0.9886	98.86%
Skin irritation	-	0.7724	77.24%
Skin corrosion	-	0.9204	92.04%
Ames mutagenesis	-	0.6700	67.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.8746	87.46%
Micronuclear	+	0.7900	79.00%
Hepatotoxicity	+	0.7094	70.94%
skin sensitisation	-	0.8331	83.31%
Respiratory toxicity	+	0.9333	93.33%
Reproductive toxicity	+	0.7556	75.56%
Mitochondrial toxicity	+	0.8875	88.75%
Nephrotoxicity	-	0.8566	85.66%
Acute Oral Toxicity (c)	III	0.7313	73.13%
Estrogen receptor binding	+	0.6474	64.74%
Androgen receptor binding	-	0.5190	51.90%
Thyroid receptor binding	-	0.6707	67.07%
Glucocorticoid receptor binding	-	0.6890	68.90%
Aromatase binding	-	0.5090	50.90%
PPAR gamma	+	0.5484	54.84%
Honey bee toxicity	-	0.8399	83.99%
Biodegradation	-	0.8500	85.00%
Crustacea aquatic toxicity	+	0.7100	71.00%
Fish aquatic toxicity	+	0.9804	98.04%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	98.28%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.60%	96.09%
CHEMBL226	P30542	Adenosine A1 receptor	91.62%	95.93%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	91.49%	95.56%
CHEMBL3155	P34969	Serotonin 7 (5-HT7) receptor	89.48%	90.71%
CHEMBL5203	P33316	dUTP pyrophosphatase	86.34%	99.18%
CHEMBL1795139	Q8IU80	Transmembrane protease serine 6	85.41%	98.33%
CHEMBL225	P28335	Serotonin 2c (5-HT2c) receptor	85.34%	89.62%
CHEMBL3351	Q13085	Acetyl-CoA carboxylase 1	84.06%	93.04%
CHEMBL5608	Q16288	NT-3 growth factor receptor	83.84%	95.89%
CHEMBL2781	P19634	Sodium/hydrogen exchanger 1	83.69%	90.24%
CHEMBL2535	P11166	Glucose transporter	83.38%	98.75%
CHEMBL240	Q12809	HERG	83.03%	89.76%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	82.86%	93.00%
CHEMBL5805	Q9NR97	Toll-like receptor 8	81.44%	96.25%
CHEMBL2140	P48775	Tryptophan 2,3-dioxygenase	80.83%	98.46%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 118753627
• LOTUS: LTS0232917
• wikiData: Q105365480