2-methyl-N-(4-methyl-5-oxodithiolo[4,3-b]pyrrol-6-yl)but-2-enamide

Details

• Internal ID: b889da90-063d-4f3c-9de0-da4bae125620
• Taxonomy: Organoheterocyclic compounds > Pyrroles > Substituted pyrroles > N-substituted pyrroles > N-methylpyrroles
• IUPAC Name: 2-methyl-N-(4-methyl-5-oxodithiolo[4,3-b]pyrrol-6-yl)but-2-enamide
• InChI: InChI=1S/C11H12N2O2S2/c1-4-6(2)10(14)12-8-9-7(5-16-17-9)13(3)11(8)15/h4-5H,1-3H3,(H,12,14)
• InChI Key: PORQOSQSJUEYRC-UHFFFAOYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₁H₁₂N₂O₂S₂
• Molecular Weight: 268.40 g/mol
• Exact Mass: 268.03401998 g/mol
• Topological Polar Surface Area (TPSA): 100.00 Ų
• XlogP: 0.60
• Atomic LogP (AlogP): 2.52
• H-Bond Acceptor: 5
• H-Bond Donor: 1
• Rotatable Bonds: 2

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9800	98.00%
Caco-2	+	0.8608	86.08%
Blood Brain Barrier	+	0.9000	90.00%
Human oral bioavailability	+	0.6000	60.00%
Subcellular localzation	Nucleus	0.3398	33.98%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9115	91.15%
OATP1B3 inhibitior	+	0.9395	93.95%
MATE1 inhibitior	-	0.9054	90.54%
OCT2 inhibitior	-	0.8250	82.50%
BSEP inhibitior	-	0.8496	84.96%
P-glycoprotein inhibitior	-	0.9351	93.51%
P-glycoprotein substrate	-	0.8689	86.89%
CYP3A4 substrate	+	0.5000	50.00%
CYP2C9 substrate	-	0.5953	59.53%
CYP2D6 substrate	-	0.8994	89.94%
CYP3A4 inhibition	-	0.5556	55.56%
CYP2C9 inhibition	-	0.5502	55.02%
CYP2C19 inhibition	-	0.5435	54.35%
CYP2D6 inhibition	-	0.8539	85.39%
CYP1A2 inhibition	+	0.5115	51.15%
CYP2C8 inhibition	-	0.9395	93.95%
CYP inhibitory promiscuity	-	0.5763	57.63%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.8100	81.00%
Carcinogenicity (trinary)	Non-required	0.5416	54.16%
Eye corrosion	-	0.9764	97.64%
Eye irritation	-	0.7269	72.69%
Skin irritation	-	0.7655	76.55%
Skin corrosion	-	0.8974	89.74%
Ames mutagenesis	-	0.5900	59.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5609	56.09%
Micronuclear	+	0.9000	90.00%
Hepatotoxicity	+	0.7303	73.03%
skin sensitisation	-	0.8286	82.86%
Respiratory toxicity	+	0.6889	68.89%
Reproductive toxicity	-	0.5000	50.00%
Mitochondrial toxicity	+	0.7180	71.80%
Nephrotoxicity	+	0.5000	50.00%
Acute Oral Toxicity (c)	III	0.6107	61.07%
Estrogen receptor binding	+	0.7126	71.26%
Androgen receptor binding	-	0.5164	51.64%
Thyroid receptor binding	-	0.6253	62.53%
Glucocorticoid receptor binding	+	0.7173	71.73%
Aromatase binding	-	0.4950	49.50%
PPAR gamma	-	0.7903	79.03%
Honey bee toxicity	-	0.9508	95.08%
Biodegradation	-	0.7500	75.00%
Crustacea aquatic toxicity	-	0.5900	59.00%
Fish aquatic toxicity	+	0.9115	91.15%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL4040	P28482	MAP kinase ERK2	94.82%	83.82%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	93.04%	96.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	91.93%	95.56%
CHEMBL2581	P07339	Cathepsin D	89.53%	98.95%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	86.22%	85.14%
CHEMBL3864	Q06124	Protein-tyrosine phosphatase 2C	84.91%	94.42%
CHEMBL3401	O75469	Pregnane X receptor	83.27%	94.73%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	82.44%	89.34%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	81.62%	93.00%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	80.50%	99.23%
CHEMBL1293277	O15118	Niemann-Pick C1 protein	80.35%	81.11%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 497681
• LOTUS: LTS0161613
• wikiData: Q104195149