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

Details

• Internal ID: 5012494b-2b71-4a87-ae33-b87e9ddbd92f
• Taxonomy: Organic nitrogen compounds > Organonitrogen compounds > N-arylamides
• IUPAC Name: 2-methyl-N-(4-methyl-5-oxodithiolo[4,3-b]pyrrol-6-yl)propanamide
• InChI: InChI=1S/C10H12N2O2S2/c1-5(2)9(13)11-7-8-6(4-15-16-8)12(3)10(7)14/h4-5H,1-3H3,(H,11,13)
• InChI Key: VLMKNUITTLTJAL-UHFFFAOYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₀H₁₂N₂O₂S₂
• Molecular Weight: 256.30 g/mol
• Exact Mass: 256.03401998 g/mol
• Topological Polar Surface Area (TPSA): 100.00 Ų
• XlogP: 0.40
• Atomic LogP (AlogP): 2.21
• H-Bond Acceptor: 5
• H-Bond Donor: 1
• Rotatable Bonds: 2

Synonyms

• isobutanoyl-pyrrothine
• 39859-18-2
• CHEBI:203668
• 2-methyl-N-(4-methyl-5-oxodithiolo[4,3-b]pyrrol-6-yl)propanamide
• 4-Methyl-6-(isobutyrylamino)-4,5-dihydro-1,2-dithiolo[4,3-b]pyrrole-5-one
• 2-methyl-N-(4-methyl-5-oxo-dithiolo[4,3-b]pyrrol-6-yl)propanamide
• 2-Methyl-N-(4-methyl-5-oxo(1,2-dithioleno[4,3-b]3-pyrrolin-6-yl))propanamide

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9601	96.01%
Caco-2	+	0.8158	81.58%
Blood Brain Barrier	+	0.9250	92.50%
Human oral bioavailability	+	0.5571	55.71%
Subcellular localzation	Mitochondria	0.5561	55.61%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9484	94.84%
OATP1B3 inhibitior	+	0.9422	94.22%
MATE1 inhibitior	-	0.8223	82.23%
OCT2 inhibitior	-	0.9000	90.00%
BSEP inhibitior	-	0.8869	88.69%
P-glycoprotein inhibitior	-	0.9499	94.99%
P-glycoprotein substrate	-	0.8192	81.92%
CYP3A4 substrate	-	0.5462	54.62%
CYP2C9 substrate	-	0.5950	59.50%
CYP2D6 substrate	-	0.8961	89.61%
CYP3A4 inhibition	-	0.7368	73.68%
CYP2C9 inhibition	-	0.7661	76.61%
CYP2C19 inhibition	-	0.7400	74.00%
CYP2D6 inhibition	-	0.9410	94.10%
CYP1A2 inhibition	+	0.6587	65.87%
CYP2C8 inhibition	-	0.9693	96.93%
CYP inhibitory promiscuity	-	0.7949	79.49%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.7900	79.00%
Carcinogenicity (trinary)	Non-required	0.5872	58.72%
Eye corrosion	-	0.9772	97.72%
Eye irritation	+	0.5272	52.72%
Skin irritation	-	0.7698	76.98%
Skin corrosion	-	0.8865	88.65%
Ames mutagenesis	-	0.6854	68.54%
Human Ether-a-go-go-Related Gene inhibition	-	0.5795	57.95%
Micronuclear	+	0.9000	90.00%
Hepatotoxicity	+	0.7318	73.18%
skin sensitisation	-	0.8326	83.26%
Respiratory toxicity	+	0.7444	74.44%
Reproductive toxicity	-	0.5778	57.78%
Mitochondrial toxicity	+	0.7250	72.50%
Nephrotoxicity	+	0.5684	56.84%
Acute Oral Toxicity (c)	III	0.6144	61.44%
Estrogen receptor binding	+	0.5548	55.48%
Androgen receptor binding	-	0.5530	55.30%
Thyroid receptor binding	-	0.5618	56.18%
Glucocorticoid receptor binding	+	0.5573	55.73%
Aromatase binding	-	0.7138	71.38%
PPAR gamma	-	0.7603	76.03%
Honey bee toxicity	-	0.9554	95.54%
Biodegradation	-	0.8000	80.00%
Crustacea aquatic toxicity	-	0.6500	65.00%
Fish aquatic toxicity	+	0.8118	81.18%

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	94.33%	96.09%
CHEMBL2581	P07339	Cathepsin D	93.90%	98.95%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	91.09%	85.14%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	90.59%	95.56%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	87.20%	90.71%
CHEMBL3864	Q06124	Protein-tyrosine phosphatase 2C	83.05%	94.42%
CHEMBL1907591	P30926	Neuronal acetylcholine receptor; alpha4/beta4	81.06%	100.00%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	80.77%	99.23%
CHEMBL1293294	P51151	Ras-related protein Rab-9A	80.69%	87.67%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 497683
• LOTUS: LTS0143903
• wikiData: Q77379835