N-[1-(3-methylsulfanylprop-2-enoyl)pyrrolidin-2-yl]-2-phenylacetamide

Details

• Internal ID: 6c604acb-406b-48c2-8fa2-bbd7c7c5b6a1
• Taxonomy: Organoheterocyclic compounds > Pyrrolidines > N-acylpyrrolidines
• IUPAC Name: N-[1-(3-methylsulfanylprop-2-enoyl)pyrrolidin-2-yl]-2-phenylacetamide
• SMILES (Canonical): CSC=CC(=O)N1CCCC1NC(=O)CC2=CC=CC=C2
• SMILES (Isomeric): CSC=CC(=O)N1CCCC1NC(=O)CC2=CC=CC=C2
• InChI: InChI=1S/C16H20N2O2S/c1-21-11-9-16(20)18-10-5-8-14(18)17-15(19)12-13-6-3-2-4-7-13/h2-4,6-7,9,11,14H,5,8,10,12H2,1H3,(H,17,19)
• InChI Key: UGYHSFVZFOEWDO-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₆H₂₀N₂O₂S
• Molecular Weight: 304.40 g/mol
• Exact Mass: 304.12454906 g/mol
• Topological Polar Surface Area (TPSA): 74.70 Ų
• XlogP: 2.60
• Atomic LogP (AlogP): 2.17
• H-Bond Acceptor: 3
• H-Bond Donor: 1
• Rotatable Bonds: 5

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9887	98.87%
Caco-2	+	0.8011	80.11%
Blood Brain Barrier	+	0.9000	90.00%
Human oral bioavailability	-	0.5714	57.14%
Subcellular localzation	Mitochondria	0.6940	69.40%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9127	91.27%
OATP1B3 inhibitior	+	0.9411	94.11%
MATE1 inhibitior	-	0.9000	90.00%
OCT2 inhibitior	-	0.6750	67.50%
BSEP inhibitior	+	0.7125	71.25%
P-glycoprotein inhibitior	-	0.6802	68.02%
P-glycoprotein substrate	-	0.7278	72.78%
CYP3A4 substrate	+	0.5109	51.09%
CYP2C9 substrate	+	0.6043	60.43%
CYP2D6 substrate	-	0.8258	82.58%
CYP3A4 inhibition	-	0.7166	71.66%
CYP2C9 inhibition	-	0.8128	81.28%
CYP2C19 inhibition	-	0.6913	69.13%
CYP2D6 inhibition	-	0.9323	93.23%
CYP1A2 inhibition	-	0.8442	84.42%
CYP2C8 inhibition	-	0.7396	73.96%
CYP inhibitory promiscuity	-	0.7300	73.00%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9300	93.00%
Carcinogenicity (trinary)	Non-required	0.6380	63.80%
Eye corrosion	-	0.9864	98.64%
Eye irritation	-	0.9847	98.47%
Skin irritation	-	0.7549	75.49%
Skin corrosion	-	0.9111	91.11%
Ames mutagenesis	-	0.8000	80.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5175	51.75%
Micronuclear	+	0.7500	75.00%
Hepatotoxicity	+	0.6907	69.07%
skin sensitisation	-	0.9042	90.42%
Respiratory toxicity	+	0.8556	85.56%
Reproductive toxicity	+	0.8556	85.56%
Mitochondrial toxicity	+	0.8000	80.00%
Nephrotoxicity	-	0.6909	69.09%
Acute Oral Toxicity (c)	III	0.6290	62.90%
Estrogen receptor binding	+	0.5404	54.04%
Androgen receptor binding	-	0.5179	51.79%
Thyroid receptor binding	-	0.6867	68.67%
Glucocorticoid receptor binding	-	0.6656	66.56%
Aromatase binding	+	0.5286	52.86%
PPAR gamma	-	0.6040	60.40%
Honey bee toxicity	-	0.9502	95.02%
Biodegradation	-	0.8000	80.00%
Crustacea aquatic toxicity	+	0.6100	61.00%
Fish aquatic toxicity	+	0.6610	66.10%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL221	P23219	Cyclooxygenase-1	99.42%	90.17%
CHEMBL2581	P07339	Cathepsin D	97.35%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	94.33%	96.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	90.99%	95.56%
CHEMBL4208	P20618	Proteasome component C5	84.73%	90.00%
CHEMBL4979	P13866	Sodium/glucose cotransporter 1	83.62%	98.24%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	81.96%	93.00%
CHEMBL1795139	Q8IU80	Transmembrane protease serine 6	81.19%	98.33%
CHEMBL5028	O14672	ADAM10	80.70%	97.50%
CHEMBL2693	Q9UIQ6	Cystinyl aminopeptidase	80.51%	97.64%

Plants that contains it

• Aglaia leptantha

Cross-Links

• PubChem: 85187863
• LOTUS: LTS0232448
• wikiData: Q105272647