Aglaithioduline

Details

• Internal ID: 715ededa-923e-4b54-9a51-0ad0302b94ad
• Taxonomy: Benzenoids > Benzene and substituted derivatives
• IUPAC Name: (E)-3-methylsulfanyl-N-[4-[(2-phenylacetyl)amino]butyl]prop-2-enamide
• SMILES (Canonical): CSC=CC(=O)NCCCCNC(=O)CC1=CC=CC=C1
• SMILES (Isomeric): CS/C=C/C(=O)NCCCCNC(=O)CC1=CC=CC=C1
• InChI: InChI=1S/C16H22N2O2S/c1-21-12-9-15(19)17-10-5-6-11-18-16(20)13-14-7-3-2-4-8-14/h2-4,7-9,12H,5-6,10-11,13H2,1H3,(H,17,19)(H,18,20)/b12-9+
• InChI Key: HHDWASZUEPJCND-FMIVXFBMSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₆H₂₂N₂O₂S
• Molecular Weight: 306.40 g/mol
• Exact Mass: 306.14019912 g/mol
• Topological Polar Surface Area (TPSA): 83.50 Ų
• XlogP: 1.90
• Atomic LogP (AlogP): 2.12
• H-Bond Acceptor: 3
• H-Bond Donor: 2
• Rotatable Bonds: 9

Synonyms

• (E)-3-methylsulfanyl-N-[4-[(2-phenylacetyl)amino]butyl]prop-2-enamide

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9652	96.52%
Caco-2	-	0.6502	65.02%
Blood Brain Barrier	+	0.9000	90.00%
Human oral bioavailability	-	0.5429	54.29%
Subcellular localzation	Mitochondria	0.7741	77.41%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9019	90.19%
OATP1B3 inhibitior	+	0.9494	94.94%
MATE1 inhibitior	-	0.9000	90.00%
OCT2 inhibitior	-	0.6250	62.50%
BSEP inhibitior	-	0.5000	50.00%
P-glycoprotein inhibitior	-	0.7906	79.06%
P-glycoprotein substrate	-	0.6278	62.78%
CYP3A4 substrate	-	0.5165	51.65%
CYP2C9 substrate	-	0.6048	60.48%
CYP2D6 substrate	-	0.8210	82.10%
CYP3A4 inhibition	+	0.6186	61.86%
CYP2C9 inhibition	-	0.8505	85.05%
CYP2C19 inhibition	-	0.6964	69.64%
CYP2D6 inhibition	-	0.8208	82.08%
CYP1A2 inhibition	-	0.7093	70.93%
CYP2C8 inhibition	-	0.6561	65.61%
CYP inhibitory promiscuity	-	0.8413	84.13%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.8600	86.00%
Carcinogenicity (trinary)	Non-required	0.6986	69.86%
Eye corrosion	-	0.9774	97.74%
Eye irritation	-	0.9845	98.45%
Skin irritation	-	0.7654	76.54%
Skin corrosion	-	0.9428	94.28%
Ames mutagenesis	-	0.6500	65.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.6776	67.76%
Micronuclear	-	0.6700	67.00%
Hepatotoxicity	-	0.5250	52.50%
skin sensitisation	-	0.9063	90.63%
Respiratory toxicity	-	0.6667	66.67%
Reproductive toxicity	+	0.5111	51.11%
Mitochondrial toxicity	-	0.5625	56.25%
Nephrotoxicity	-	0.6600	66.00%
Acute Oral Toxicity (c)	III	0.7618	76.18%
Estrogen receptor binding	+	0.5318	53.18%
Androgen receptor binding	-	0.5742	57.42%
Thyroid receptor binding	+	0.5413	54.13%
Glucocorticoid receptor binding	-	0.8137	81.37%
Aromatase binding	+	0.5632	56.32%
PPAR gamma	+	0.5433	54.33%
Honey bee toxicity	-	0.9483	94.83%
Biodegradation	-	0.7750	77.50%
Crustacea aquatic toxicity	+	0.5100	51.00%
Fish aquatic toxicity	-	0.5106	51.06%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	98.85%	98.95%
CHEMBL221	P23219	Cyclooxygenase-1	98.48%	90.17%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	90.52%	96.09%
CHEMBL3060	Q9Y345	Glycine transporter 2	90.43%	99.17%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	89.31%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	89.30%	95.56%
CHEMBL3401	O75469	Pregnane X receptor	88.27%	94.73%
CHEMBL2039	P27338	Monoamine oxidase B	88.13%	92.51%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	85.82%	95.50%
CHEMBL3492	P49721	Proteasome Macropain subunit	85.80%	90.24%
CHEMBL3902	P09211	Glutathione S-transferase Pi	85.34%	93.81%
CHEMBL5701	Q9H2K8	Serine/threonine-protein kinase TAO3	84.42%	96.67%
CHEMBL5028	O14672	ADAM10	81.10%	97.50%

Plants that contains it

• Aglaia edulis
• Aglaia leptantha

Cross-Links

• PubChem: 10470425
• LOTUS: LTS0110452
• wikiData: Q105028220