Valerylpyrrothine

Details

• Internal ID: ea47b394-6769-4e22-a344-2e9c4c5a150b
• Taxonomy: Organic nitrogen compounds > Organonitrogen compounds > N-arylamides
• IUPAC Name: N-(4-methyl-5-oxodithiolo[4,3-b]pyrrol-6-yl)pentanamide
• SMILES (Canonical): CCCCC(=O)NC1=C2C(=CSS2)N(C1=O)C
• SMILES (Isomeric): CCCCC(=O)NC1=C2C(=CSS2)N(C1=O)C
• InChI: InChI=1S/C11H14N2O2S2/c1-3-4-5-8(14)12-9-10-7(6-16-17-10)13(2)11(9)15/h6H,3-5H2,1-2H3,(H,12,14)
• InChI Key: AHXFDRDTTICJPB-UHFFFAOYSA-N
• Popularity: 1 reference 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): 2.74
• H-Bond Acceptor: 5
• H-Bond Donor: 1
• Rotatable Bonds: 4

Synonyms

• CHEMBL1164388

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9873	98.73%
Caco-2	+	0.8275	82.75%
Blood Brain Barrier	+	0.8750	87.50%
Human oral bioavailability	-	0.5286	52.86%
Subcellular localzation	Mitochondria	0.3177	31.77%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8766	87.66%
OATP1B3 inhibitior	+	0.9382	93.82%
MATE1 inhibitior	-	0.7600	76.00%
OCT2 inhibitior	-	0.7750	77.50%
BSEP inhibitior	-	0.9007	90.07%
P-glycoprotein inhibitior	-	0.9327	93.27%
P-glycoprotein substrate	-	0.7118	71.18%
CYP3A4 substrate	+	0.5217	52.17%
CYP2C9 substrate	-	0.5969	59.69%
CYP2D6 substrate	-	0.8838	88.38%
CYP3A4 inhibition	+	0.5313	53.13%
CYP2C9 inhibition	-	0.6906	69.06%
CYP2C19 inhibition	-	0.5989	59.89%
CYP2D6 inhibition	-	0.8574	85.74%
CYP1A2 inhibition	-	0.6064	60.64%
CYP2C8 inhibition	-	0.8670	86.70%
CYP inhibitory promiscuity	-	0.5999	59.99%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.7900	79.00%
Carcinogenicity (trinary)	Non-required	0.6246	62.46%
Eye corrosion	-	0.9808	98.08%
Eye irritation	-	0.8453	84.53%
Skin irritation	-	0.7617	76.17%
Skin corrosion	-	0.8774	87.74%
Ames mutagenesis	-	0.7354	73.54%
Human Ether-a-go-go-Related Gene inhibition	-	0.5963	59.63%
Micronuclear	+	0.8400	84.00%
Hepatotoxicity	+	0.5375	53.75%
skin sensitisation	-	0.8253	82.53%
Respiratory toxicity	+	0.7111	71.11%
Reproductive toxicity	+	0.8535	85.35%
Mitochondrial toxicity	+	0.8375	83.75%
Nephrotoxicity	+	0.4540	45.40%
Acute Oral Toxicity (c)	III	0.6407	64.07%
Estrogen receptor binding	+	0.6204	62.04%
Androgen receptor binding	-	0.6886	68.86%
Thyroid receptor binding	-	0.6355	63.55%
Glucocorticoid receptor binding	+	0.5702	57.02%
Aromatase binding	-	0.6961	69.61%
PPAR gamma	-	0.5102	51.02%
Honey bee toxicity	-	0.9813	98.13%
Biodegradation	-	0.6000	60.00%
Crustacea aquatic toxicity	+	0.5400	54.00%
Fish aquatic toxicity	+	0.8149	81.49%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	97.54%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	93.97%	96.09%
CHEMBL3060	Q9Y345	Glycine transporter 2	89.90%	99.17%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	89.38%	95.56%
CHEMBL255	P29275	Adenosine A2b receptor	87.59%	98.59%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	85.21%	99.23%
CHEMBL4769	O95749	Geranylgeranyl pyrophosphate synthetase	82.45%	92.08%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	82.44%	90.71%
CHEMBL1781	P11387	DNA topoisomerase I	82.36%	97.00%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	82.01%	82.69%
CHEMBL3401	O75469	Pregnane X receptor	80.31%	94.73%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 46848160
• LOTUS: LTS0144796
• wikiData: Q104912529