Melithiazol L

Details

• Internal ID: 04a2bd79-0a11-4859-a23e-58694baf6e48
• Taxonomy: Organoheterocyclic compounds > Azoles > Thiazoles > 2,4-disubstituted thiazoles
• IUPAC Name: methyl (2E,6E)-3,5-dimethoxy-7-[2-[2-(1-methoxypropan-2-yl)-4,5-dihydro-1,3-thiazol-4-yl]-1,3-thiazol-4-yl]-4-methylhepta-2,6-dienoate
• InChI: InChI=1S/C21H30N2O5S2/c1-13(10-25-3)20-23-16(12-30-20)21-22-15(11-29-21)7-8-17(26-4)14(2)18(27-5)9-19(24)28-6/h7-9,11,13-14,16-17H,10,12H2,1-6H3/b8-7+,18-9+
• InChI Key: WYVRIBVBTSLHBZ-OQUKJUSVSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₁H₃₀N₂O₅S₂
• Molecular Weight: 454.60 g/mol
• Exact Mass: 454.15961441 g/mol
• Topological Polar Surface Area (TPSA): 133.00 Ų
• XlogP: 2.50
• Atomic LogP (AlogP): 3.98
• H-Bond Acceptor: 9
• H-Bond Donor: 0
• Rotatable Bonds: 11

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9644	96.44%
Caco-2	-	0.6163	61.63%
Blood Brain Barrier	+	0.7500	75.00%
Human oral bioavailability	-	0.6857	68.57%
Subcellular localzation	Mitochondria	0.6081	60.81%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8829	88.29%
OATP1B3 inhibitior	+	0.9340	93.40%
MATE1 inhibitior	-	0.8800	88.00%
OCT2 inhibitior	-	0.6500	65.00%
BSEP inhibitior	+	0.7442	74.42%
P-glycoprotein inhibitior	+	0.6542	65.42%
P-glycoprotein substrate	-	0.5117	51.17%
CYP3A4 substrate	+	0.6463	64.63%
CYP2C9 substrate	-	0.8085	80.85%
CYP2D6 substrate	-	0.9028	90.28%
CYP3A4 inhibition	-	0.8305	83.05%
CYP2C9 inhibition	-	0.5092	50.92%
CYP2C19 inhibition	+	0.5224	52.24%
CYP2D6 inhibition	-	0.8707	87.07%
CYP1A2 inhibition	+	0.5320	53.20%
CYP2C8 inhibition	+	0.6008	60.08%
CYP inhibitory promiscuity	+	0.5626	56.26%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.8100	81.00%
Carcinogenicity (trinary)	Non-required	0.5709	57.09%
Eye corrosion	-	0.9766	97.66%
Eye irritation	-	0.9616	96.16%
Skin irritation	-	0.7722	77.22%
Skin corrosion	-	0.9221	92.21%
Ames mutagenesis	-	0.5100	51.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.6826	68.26%
Micronuclear	-	0.5200	52.00%
Hepatotoxicity	+	0.5375	53.75%
skin sensitisation	-	0.8017	80.17%
Respiratory toxicity	+	0.6667	66.67%
Reproductive toxicity	+	0.6333	63.33%
Mitochondrial toxicity	+	0.6625	66.25%
Nephrotoxicity	+	0.4636	46.36%
Acute Oral Toxicity (c)	III	0.6020	60.20%
Estrogen receptor binding	+	0.7359	73.59%
Androgen receptor binding	+	0.6518	65.18%
Thyroid receptor binding	+	0.7034	70.34%
Glucocorticoid receptor binding	+	0.7052	70.52%
Aromatase binding	+	0.6343	63.43%
PPAR gamma	+	0.6385	63.85%
Honey bee toxicity	-	0.7702	77.02%
Biodegradation	-	0.8250	82.50%
Crustacea aquatic toxicity	-	0.5000	50.00%
Fish aquatic toxicity	+	0.8411	84.11%

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	97.97%	96.09%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	97.40%	85.14%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	92.16%	96.00%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	89.80%	91.11%
CHEMBL2581	P07339	Cathepsin D	89.44%	98.95%
CHEMBL3401	O75469	Pregnane X receptor	87.63%	94.73%
CHEMBL3060	Q9Y345	Glycine transporter 2	86.94%	99.17%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	86.36%	94.45%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	85.63%	99.23%
CHEMBL3267	P48736	PI3-kinase p110-gamma subunit	84.55%	95.71%
CHEMBL1907600	Q00535	Cyclin-dependent kinase 5/CDK5 activator 1	82.54%	93.03%
CHEMBL1293249	Q13887	Kruppel-like factor 5	81.57%	86.33%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	81.54%	95.56%
CHEMBL3359	P21462	Formyl peptide receptor 1	81.44%	93.56%
CHEMBL226	P30542	Adenosine A1 receptor	80.07%	95.93%

Plants that contains it

• Helianthus maximiliani

Cross-Links

• PubChem: 10813610
• LOTUS: LTS0036528
• wikiData: Q105111598