Cystothiazole E

Details

• Internal ID: 431d48f3-6f76-4dc3-bf62-bb4582a54045
• Taxonomy: Organoheterocyclic compounds > Azoles > Thiazoles > 2,4-disubstituted thiazoles
• IUPAC Name: (E,3R,4S)-4-methoxy-3-methyl-6-[2-(2-propan-2-yl-1,3-thiazol-4-yl)-1,3-thiazol-4-yl]hex-5-en-2-one
• SMILES (Canonical): CC(C)C1=NC(=CS1)C2=NC(=CS2)C=CC(C(C)C(=O)C)OC
• SMILES (Isomeric): C[C@H]([C@H](/C=C/C1=CSC(=N1)C2=CSC(=N2)C(C)C)OC)C(=O)C
• InChI: InChI=1S/C17H22N2O2S2/c1-10(2)16-19-14(9-23-16)17-18-13(8-22-17)6-7-15(21-5)11(3)12(4)20/h6-11,15H,1-5H3/b7-6+/t11-,15-/m0/s1
• InChI Key: DYTYLMNUPWHHGQ-GYCFJXGYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₇H₂₂N₂O₂S₂
• Molecular Weight: 350.50 g/mol
• Exact Mass: 350.11227030 g/mol
• Topological Polar Surface Area (TPSA): 109.00 Ų
• XlogP: 3.40
• Atomic LogP (AlogP): 4.64
• H-Bond Acceptor: 6
• H-Bond Donor: 0
• Rotatable Bonds: 7

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9952	99.52%
Caco-2	+	0.5909	59.09%
Blood Brain Barrier	+	0.7250	72.50%
Human oral bioavailability	-	0.7000	70.00%
Subcellular localzation	Mitochondria	0.7041	70.41%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9071	90.71%
OATP1B3 inhibitior	+	0.9439	94.39%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.9000	90.00%
BSEP inhibitior	-	0.5633	56.33%
P-glycoprotein inhibitior	-	0.5162	51.62%
P-glycoprotein substrate	-	0.7849	78.49%
CYP3A4 substrate	+	0.5148	51.48%
CYP2C9 substrate	-	0.6000	60.00%
CYP2D6 substrate	-	0.8714	87.14%
CYP3A4 inhibition	-	0.8870	88.70%
CYP2C9 inhibition	-	0.5414	54.14%
CYP2C19 inhibition	+	0.6635	66.35%
CYP2D6 inhibition	-	0.9096	90.96%
CYP1A2 inhibition	+	0.7327	73.27%
CYP2C8 inhibition	-	0.6566	65.66%
CYP inhibitory promiscuity	+	0.7644	76.44%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.8400	84.00%
Carcinogenicity (trinary)	Non-required	0.4996	49.96%
Eye corrosion	-	0.9685	96.85%
Eye irritation	-	0.9404	94.04%
Skin irritation	-	0.7688	76.88%
Skin corrosion	-	0.9359	93.59%
Ames mutagenesis	-	0.5007	50.07%
Human Ether-a-go-go-Related Gene inhibition	+	0.7181	71.81%
Micronuclear	+	0.6600	66.00%
Hepatotoxicity	+	0.6625	66.25%
skin sensitisation	-	0.8474	84.74%
Respiratory toxicity	+	0.5444	54.44%
Reproductive toxicity	+	0.5889	58.89%
Mitochondrial toxicity	+	0.5125	51.25%
Nephrotoxicity	-	0.5523	55.23%
Acute Oral Toxicity (c)	III	0.6189	61.89%
Estrogen receptor binding	+	0.8862	88.62%
Androgen receptor binding	+	0.5336	53.36%
Thyroid receptor binding	+	0.6708	67.08%
Glucocorticoid receptor binding	+	0.6886	68.86%
Aromatase binding	+	0.7626	76.26%
PPAR gamma	-	0.6925	69.25%
Honey bee toxicity	-	0.8017	80.17%
Biodegradation	-	0.8750	87.50%
Crustacea aquatic toxicity	-	0.6255	62.55%
Fish aquatic toxicity	+	0.6886	68.86%

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	93.77%	96.09%
CHEMBL2581	P07339	Cathepsin D	92.65%	98.95%
CHEMBL3401	O75469	Pregnane X receptor	90.56%	94.73%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	90.15%	96.00%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	88.79%	95.50%
CHEMBL1907600	Q00535	Cyclin-dependent kinase 5/CDK5 activator 1	87.93%	93.03%
CHEMBL340	P08684	Cytochrome P450 3A4	85.43%	91.19%
CHEMBL1293294	P51151	Ras-related protein Rab-9A	84.68%	87.67%
CHEMBL3060	Q9Y345	Glycine transporter 2	83.78%	99.17%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	83.61%	99.23%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	83.43%	91.11%
CHEMBL1293249	Q13887	Kruppel-like factor 5	81.69%	86.33%
CHEMBL2243	O00519	Anandamide amidohydrolase	81.54%	97.53%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	81.43%	85.14%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 11152306
• LOTUS: LTS0153394
• wikiData: Q77501800