N-[2-hydroxy-1-[4-(3-methoxy-5-oxo-2H-pyrrole-1-carbonyl)-4,5-dihydro-1,3-thiazol-2-yl]ethyl]-2-(nitrosomethylidene)-3H-1,3-thiazole-4-carboxamide

Details

• Internal ID: c8aac1eb-f19b-47da-8339-98c48768a0ad
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Alpha amino acids and derivatives
• IUPAC Name: N-[2-hydroxy-1-[4-(3-methoxy-5-oxo-2H-pyrrole-1-carbonyl)-4,5-dihydro-1,3-thiazol-2-yl]ethyl]-2-(nitrosomethylidene)-3H-1,3-thiazole-4-carboxamide
• InChI: InChI=1S/C16H17N5O6S2/c1-27-8-2-13(23)21(4-8)16(25)11-7-29-15(20-11)9(5-22)19-14(24)10-6-28-12(18-10)3-17-26/h2-3,6,9,11,18,22H,4-5,7H2,1H3,(H,19,24)
• InChI Key: NZGOIHZOTAJJCD-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₆H₁₇N₅O₆S₂
• Molecular Weight: 439.50 g/mol
• Exact Mass: 439.06202563 g/mol
• Topological Polar Surface Area (TPSA): 200.00 Ų
• XlogP: -1.40
• Atomic LogP (AlogP): -0.38
• H-Bond Acceptor: 11
• H-Bond Donor: 3
• Rotatable Bonds: 7

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.6099	60.99%
Caco-2	-	0.8735	87.35%
Blood Brain Barrier	-	0.7250	72.50%
Human oral bioavailability	-	0.5000	50.00%
Subcellular localzation	Mitochondria	0.5759	57.59%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8870	88.70%
OATP1B3 inhibitior	+	0.9333	93.33%
MATE1 inhibitior	-	0.7609	76.09%
OCT2 inhibitior	-	0.9000	90.00%
BSEP inhibitior	+	0.6902	69.02%
P-glycoprotein inhibitior	-	0.6632	66.32%
P-glycoprotein substrate	+	0.6914	69.14%
CYP3A4 substrate	+	0.6761	67.61%
CYP2C9 substrate	-	0.8016	80.16%
CYP2D6 substrate	-	0.8688	86.88%
CYP3A4 inhibition	-	0.8015	80.15%
CYP2C9 inhibition	-	0.7217	72.17%
CYP2C19 inhibition	-	0.6577	65.77%
CYP2D6 inhibition	-	0.8889	88.89%
CYP1A2 inhibition	-	0.7087	70.87%
CYP2C8 inhibition	-	0.6463	64.63%
CYP inhibitory promiscuity	-	0.9306	93.06%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.7300	73.00%
Carcinogenicity (trinary)	Non-required	0.4896	48.96%
Eye corrosion	-	0.9788	97.88%
Eye irritation	-	0.9753	97.53%
Skin irritation	-	0.7459	74.59%
Skin corrosion	-	0.9125	91.25%
Ames mutagenesis	+	0.5100	51.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5262	52.62%
Micronuclear	+	0.8800	88.00%
Hepatotoxicity	-	0.5144	51.44%
skin sensitisation	-	0.8191	81.91%
Respiratory toxicity	+	0.8111	81.11%
Reproductive toxicity	+	0.8333	83.33%
Mitochondrial toxicity	+	0.8125	81.25%
Nephrotoxicity	-	0.6336	63.36%
Acute Oral Toxicity (c)	III	0.5638	56.38%
Estrogen receptor binding	+	0.5711	57.11%
Androgen receptor binding	+	0.7101	71.01%
Thyroid receptor binding	+	0.5526	55.26%
Glucocorticoid receptor binding	+	0.5991	59.91%
Aromatase binding	+	0.6019	60.19%
PPAR gamma	+	0.5454	54.54%
Honey bee toxicity	-	0.7763	77.63%
Biodegradation	-	0.8750	87.50%
Crustacea aquatic toxicity	-	0.5300	53.00%
Fish aquatic toxicity	-	0.4579	45.79%

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	99.33%	96.09%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	99.06%	85.14%
CHEMBL4040	P28482	MAP kinase ERK2	98.65%	83.82%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	98.12%	94.45%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	93.47%	91.11%
CHEMBL4072	P07858	Cathepsin B	92.94%	93.67%
CHEMBL3267	P48736	PI3-kinase p110-gamma subunit	92.79%	95.71%
CHEMBL1293277	O15118	Niemann-Pick C1 protein	90.23%	81.11%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	89.32%	89.34%
CHEMBL2535	P11166	Glucose transporter	89.27%	98.75%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	88.14%	99.23%
CHEMBL4005	P42336	PI3-kinase p110-alpha subunit	87.47%	97.47%
CHEMBL4208	P20618	Proteasome component C5	87.29%	90.00%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	86.85%	96.90%
CHEMBL253	P34972	Cannabinoid CB2 receptor	86.62%	97.25%
CHEMBL1907605	P24864	Cyclin-dependent kinase 2/cyclin E1	84.85%	92.88%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	84.49%	90.71%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	83.47%	95.56%
CHEMBL1293294	P51151	Ras-related protein Rab-9A	81.51%	87.67%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	81.38%	91.07%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	80.34%	96.00%
CHEMBL5028	O14672	ADAM10	80.33%	97.50%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 5464477
• LOTUS: LTS0146646
• wikiData: Q105187899