Methyl 5-hydroxy-3-methoxy-4-methyl-7-[2-(2-prop-1-en-2-yl-1,3-thiazol-4-yl)-1,3-thiazol-4-yl]hepta-2,6-dienoate

Details

• Internal ID: cd1edbcd-284a-44a0-8b9f-92c630b9c3cd
• Taxonomy: Organoheterocyclic compounds > Azoles > Thiazoles > 2,4-disubstituted thiazoles
• IUPAC Name: methyl 5-hydroxy-3-methoxy-4-methyl-7-[2-(2-prop-1-en-2-yl-1,3-thiazol-4-yl)-1,3-thiazol-4-yl]hepta-2,6-dienoate
• InChI: InChI=1S/C19H22N2O4S2/c1-11(2)18-21-14(10-27-18)19-20-13(9-26-19)6-7-15(22)12(3)16(24-4)8-17(23)25-5/h6-10,12,15,22H,1H2,2-5H3
• InChI Key: STHVLFLKSIMKHT-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₉H₂₂N₂O₄S₂
• Molecular Weight: 406.50 g/mol
• Exact Mass: 406.10209953 g/mol
• Topological Polar Surface Area (TPSA): 138.00 Ų
• XlogP: 3.60
• Atomic LogP (AlogP): 4.01
• H-Bond Acceptor: 8
• H-Bond Donor: 1
• Rotatable Bonds: 8

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9649	96.49%
Caco-2	-	0.6281	62.81%
Blood Brain Barrier	+	0.5250	52.50%
Human oral bioavailability	-	0.7000	70.00%
Subcellular localzation	Mitochondria	0.5373	53.73%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8914	89.14%
OATP1B3 inhibitior	+	0.9280	92.80%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	-	0.8750	87.50%
BSEP inhibitior	+	0.8522	85.22%
P-glycoprotein inhibitior	-	0.4697	46.97%
P-glycoprotein substrate	-	0.6425	64.25%
CYP3A4 substrate	+	0.5821	58.21%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8982	89.82%
CYP3A4 inhibition	-	0.6908	69.08%
CYP2C9 inhibition	+	0.5081	50.81%
CYP2C19 inhibition	+	0.6334	63.34%
CYP2D6 inhibition	-	0.8736	87.36%
CYP1A2 inhibition	+	0.5753	57.53%
CYP2C8 inhibition	+	0.5271	52.71%
CYP inhibitory promiscuity	+	0.6367	63.67%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.8000	80.00%
Carcinogenicity (trinary)	Non-required	0.5457	54.57%
Eye corrosion	-	0.9783	97.83%
Eye irritation	-	0.9709	97.09%
Skin irritation	-	0.7822	78.22%
Skin corrosion	-	0.9492	94.92%
Ames mutagenesis	-	0.7000	70.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7097	70.97%
Micronuclear	+	0.6600	66.00%
Hepatotoxicity	+	0.6648	66.48%
skin sensitisation	-	0.8355	83.55%
Respiratory toxicity	+	0.6111	61.11%
Reproductive toxicity	+	0.6667	66.67%
Mitochondrial toxicity	+	0.5500	55.00%
Nephrotoxicity	-	0.6585	65.85%
Acute Oral Toxicity (c)	III	0.5111	51.11%
Estrogen receptor binding	+	0.7401	74.01%
Androgen receptor binding	+	0.5686	56.86%
Thyroid receptor binding	+	0.7549	75.49%
Glucocorticoid receptor binding	+	0.5581	55.81%
Aromatase binding	+	0.7042	70.42%
PPAR gamma	+	0.6137	61.37%
Honey bee toxicity	-	0.7941	79.41%
Biodegradation	-	0.8750	87.50%
Crustacea aquatic toxicity	-	0.7100	71.00%
Fish aquatic toxicity	+	0.9296	92.96%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	95.30%	98.95%
CHEMBL1907600	Q00535	Cyclin-dependent kinase 5/CDK5 activator 1	94.58%	93.03%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	94.40%	96.09%
CHEMBL4040	P28482	MAP kinase ERK2	93.84%	83.82%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	92.60%	96.00%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	92.46%	85.14%
CHEMBL3401	O75469	Pregnane X receptor	91.41%	94.73%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	90.41%	91.11%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	90.09%	95.50%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	85.75%	99.23%
CHEMBL3060	Q9Y345	Glycine transporter 2	85.36%	99.17%
CHEMBL1293249	Q13887	Kruppel-like factor 5	85.18%	86.33%
CHEMBL1907602	P06493	Cyclin-dependent kinase 1/cyclin B1	84.64%	91.24%
CHEMBL340	P08684	Cytochrome P450 3A4	81.78%	91.19%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 85267795
• LOTUS: LTS0250480
• wikiData: Q104197632