Thiazostatin B

Details

• Internal ID: dec70a34-1754-4310-bbbe-be31c5cdec61
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Alpha amino acids and derivatives
• IUPAC Name: (2S,4S)-2-[(4S)-2-(2-hydroxyphenyl)-4,5-dihydro-1,3-thiazol-4-yl]-3,4-dimethyl-1,3-thiazolidine-4-carboxylic acid
• InChI: InChI=1S/C15H18N2O3S2/c1-15(14(19)20)8-22-13(17(15)2)10-7-21-12(16-10)9-5-3-4-6-11(9)18/h3-6,10,13,18H,7-8H2,1-2H3,(H,19,20)/t10-,13-,15+/m0/s1
• InChI Key: IYXVCNSDGXPAND-VZJVUDMVSA-N
• Popularity: 4 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₁₈N₂O₃S₂
• Molecular Weight: 338.40 g/mol
• Exact Mass: 338.07588479 g/mol
• Topological Polar Surface Area (TPSA): 124.00 Ų
• XlogP: -0.20
• Atomic LogP (AlogP): 2.10
• H-Bond Acceptor: 6
• H-Bond Donor: 2
• Rotatable Bonds: 3

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.8810	88.10%
Caco-2	+	0.7017	70.17%
Blood Brain Barrier	+	0.5250	52.50%
Human oral bioavailability	+	0.6000	60.00%
Subcellular localzation	Mitochondria	0.6055	60.55%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9084	90.84%
OATP1B3 inhibitior	+	0.9324	93.24%
MATE1 inhibitior	-	0.8400	84.00%
OCT2 inhibitior	-	0.6000	60.00%
BSEP inhibitior	-	0.5296	52.96%
P-glycoprotein inhibitior	-	0.9162	91.62%
P-glycoprotein substrate	-	0.7745	77.45%
CYP3A4 substrate	+	0.6432	64.32%
CYP2C9 substrate	-	0.6048	60.48%
CYP2D6 substrate	-	0.8993	89.93%
CYP3A4 inhibition	-	0.8122	81.22%
CYP2C9 inhibition	-	0.7497	74.97%
CYP2C19 inhibition	-	0.6184	61.84%
CYP2D6 inhibition	-	0.8662	86.62%
CYP1A2 inhibition	-	0.6500	65.00%
CYP2C8 inhibition	-	0.5808	58.08%
CYP inhibitory promiscuity	-	0.7480	74.80%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.8200	82.00%
Carcinogenicity (trinary)	Non-required	0.6467	64.67%
Eye corrosion	-	0.9832	98.32%
Eye irritation	-	0.9704	97.04%
Skin irritation	-	0.7592	75.92%
Skin corrosion	-	0.9162	91.62%
Ames mutagenesis	-	0.6400	64.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4311	43.11%
Micronuclear	+	0.6200	62.00%
Hepatotoxicity	+	0.5357	53.57%
skin sensitisation	-	0.8039	80.39%
Respiratory toxicity	+	0.8444	84.44%
Reproductive toxicity	+	0.6778	67.78%
Mitochondrial toxicity	+	0.8125	81.25%
Nephrotoxicity	+	0.5372	53.72%
Acute Oral Toxicity (c)	III	0.5697	56.97%
Estrogen receptor binding	+	0.7616	76.16%
Androgen receptor binding	+	0.5269	52.69%
Thyroid receptor binding	+	0.7326	73.26%
Glucocorticoid receptor binding	+	0.6748	67.48%
Aromatase binding	+	0.5304	53.04%
PPAR gamma	+	0.5684	56.84%
Honey bee toxicity	-	0.9437	94.37%
Biodegradation	-	0.7500	75.00%
Crustacea aquatic toxicity	-	0.5655	56.55%
Fish aquatic toxicity	+	0.9632	96.32%

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	98.22%	96.09%
CHEMBL1951	P21397	Monoamine oxidase A	97.39%	91.49%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	95.60%	95.56%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	91.99%	99.23%
CHEMBL2581	P07339	Cathepsin D	91.22%	98.95%
CHEMBL2035	P08912	Muscarinic acetylcholine receptor M5	90.03%	94.62%
CHEMBL1821	P08173	Muscarinic acetylcholine receptor M4	88.01%	94.08%
CHEMBL1293249	Q13887	Kruppel-like factor 5	85.47%	86.33%
CHEMBL221	P23219	Cyclooxygenase-1	85.44%	90.17%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	84.31%	99.15%
CHEMBL4208	P20618	Proteasome component C5	83.47%	90.00%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	82.83%	91.11%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	82.45%	82.69%
CHEMBL2107	P61073	C-X-C chemokine receptor type 4	81.41%	93.10%
CHEMBL5028	O14672	ADAM10	80.29%	97.50%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 139588937
• LOTUS: LTS0156514
• wikiData: Q105123053