Isovalerylpyrrothine

Details

• Internal ID: b999e0c0-5f24-41a3-8268-4cdbb39b3751
• Taxonomy: Organic nitrogen compounds > Organonitrogen compounds > N-arylamides
• IUPAC Name: 2-methyl-N-(4-methyl-5-oxodithiolo[4,3-b]pyrrol-6-yl)butanamide
• InChI: InChI=1S/C11H14N2O2S2/c1-4-6(2)10(14)12-8-9-7(5-16-17-9)13(3)11(8)15/h5-6H,4H2,1-3H3,(H,12,14)
• InChI Key: QVTRVXIOOPJFEZ-UHFFFAOYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₁H₁₄N₂O₂S₂
• Molecular Weight: 270.40 g/mol
• Exact Mass: 270.04967004 g/mol
• Topological Polar Surface Area (TPSA): 100.00 Ų
• XlogP: 0.80
• Atomic LogP (AlogP): 2.60
• H-Bond Acceptor: 5
• H-Bond Donor: 1
• Rotatable Bonds: 3

Synonyms

• CHEMBL1164386

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9767	97.67%
Caco-2	+	0.8746	87.46%
Blood Brain Barrier	+	0.9250	92.50%
Human oral bioavailability	+	0.5857	58.57%
Subcellular localzation	Mitochondria	0.3955	39.55%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9019	90.19%
OATP1B3 inhibitior	+	0.9397	93.97%
MATE1 inhibitior	-	0.6455	64.55%
OCT2 inhibitior	-	0.8750	87.50%
BSEP inhibitior	-	0.8839	88.39%
P-glycoprotein inhibitior	-	0.9486	94.86%
P-glycoprotein substrate	-	0.6703	67.03%
CYP3A4 substrate	-	0.5490	54.90%
CYP2C9 substrate	-	0.5973	59.73%
CYP2D6 substrate	-	0.8808	88.08%
CYP3A4 inhibition	-	0.5330	53.30%
CYP2C9 inhibition	-	0.6704	67.04%
CYP2C19 inhibition	-	0.7060	70.60%
CYP2D6 inhibition	-	0.9030	90.30%
CYP1A2 inhibition	+	0.5867	58.67%
CYP2C8 inhibition	-	0.9311	93.11%
CYP inhibitory promiscuity	-	0.8038	80.38%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.7900	79.00%
Carcinogenicity (trinary)	Non-required	0.5910	59.10%
Eye corrosion	-	0.9788	97.88%
Eye irritation	-	0.7477	74.77%
Skin irritation	-	0.7674	76.74%
Skin corrosion	-	0.8905	89.05%
Ames mutagenesis	-	0.7254	72.54%
Human Ether-a-go-go-Related Gene inhibition	-	0.5490	54.90%
Micronuclear	+	0.8800	88.00%
Hepatotoxicity	+	0.6068	60.68%
skin sensitisation	-	0.8223	82.23%
Respiratory toxicity	+	0.8111	81.11%
Reproductive toxicity	+	0.5778	57.78%
Mitochondrial toxicity	+	0.7875	78.75%
Nephrotoxicity	-	0.6471	64.71%
Acute Oral Toxicity (c)	III	0.5993	59.93%
Estrogen receptor binding	+	0.7371	73.71%
Androgen receptor binding	-	0.5128	51.28%
Thyroid receptor binding	-	0.5228	52.28%
Glucocorticoid receptor binding	+	0.5775	57.75%
Aromatase binding	-	0.6432	64.32%
PPAR gamma	-	0.7066	70.66%
Honey bee toxicity	-	0.9671	96.71%
Biodegradation	-	0.7250	72.50%
Crustacea aquatic toxicity	-	0.7200	72.00%
Fish aquatic toxicity	+	0.8846	88.46%

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	96.97%	96.09%
CHEMBL2581	P07339	Cathepsin D	96.65%	98.95%
CHEMBL226	P30542	Adenosine A1 receptor	92.04%	95.93%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	87.86%	95.56%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	86.74%	85.14%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	85.62%	90.71%
CHEMBL255	P29275	Adenosine A2b receptor	85.37%	98.59%
CHEMBL1907591	P30926	Neuronal acetylcholine receptor; alpha4/beta4	85.37%	100.00%
CHEMBL4072	P07858	Cathepsin B	84.68%	93.67%
CHEMBL253	P34972	Cannabinoid CB2 receptor	80.79%	97.25%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 46848161
• LOTUS: LTS0169814
• wikiData: Q105228907