Aglaidithioduline

Details

• Internal ID: 2a772af5-48a1-457c-8f14-2620a9a77d19
• Taxonomy: Organic acids and derivatives > Vinylogous thioesters
• IUPAC Name: (E)-3-methylsulfanyl-N-[4-[[(E)-3-methylsulfanylprop-2-enoyl]amino]butyl]prop-2-enamide
• SMILES (Canonical): CSC=CC(=O)NCCCCNC(=O)C=CSC
• SMILES (Isomeric): CS/C=C/C(=O)NCCCCNC(=O)/C=C/SC
• InChI: InChI=1S/C12H20N2O2S2/c1-17-9-5-11(15)13-7-3-4-8-14-12(16)6-10-18-2/h5-6,9-10H,3-4,7-8H2,1-2H3,(H,13,15)(H,14,16)/b9-5+,10-6+
• InChI Key: SOZZFXSEKXBXFS-NXZHAISVSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₁₂H₂₀N₂O₂S₂
• Molecular Weight: 288.40 g/mol
• Exact Mass: 288.09662023 g/mol
• Topological Polar Surface Area (TPSA): 109.00 Ų
• XlogP: 1.10
• Atomic LogP (AlogP): 1.75
• H-Bond Acceptor: 4
• H-Bond Donor: 2
• Rotatable Bonds: 9

Synonyms

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

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.8899	88.99%
Caco-2	-	0.5315	53.15%
Blood Brain Barrier	+	0.9000	90.00%
Human oral bioavailability	+	0.5571	55.71%
Subcellular localzation	Mitochondria	0.6336	63.36%
OATP2B1 inhibitior	-	0.8559	85.59%
OATP1B1 inhibitior	+	0.9411	94.11%
OATP1B3 inhibitior	+	0.9494	94.94%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.8000	80.00%
BSEP inhibitior	-	0.6282	62.82%
P-glycoprotein inhibitior	-	0.8595	85.95%
P-glycoprotein substrate	-	0.7198	71.98%
CYP3A4 substrate	-	0.6096	60.96%
CYP2C9 substrate	-	0.6043	60.43%
CYP2D6 substrate	-	0.8401	84.01%
CYP3A4 inhibition	-	0.8517	85.17%
CYP2C9 inhibition	-	0.9157	91.57%
CYP2C19 inhibition	-	0.8535	85.35%
CYP2D6 inhibition	-	0.9508	95.08%
CYP1A2 inhibition	-	0.8287	82.87%
CYP2C8 inhibition	-	0.9722	97.22%
CYP inhibitory promiscuity	-	0.9272	92.72%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.6800	68.00%
Carcinogenicity (trinary)	Non-required	0.6152	61.52%
Eye corrosion	-	0.8929	89.29%
Eye irritation	-	0.6779	67.79%
Skin irritation	-	0.7150	71.50%
Skin corrosion	-	0.8900	89.00%
Ames mutagenesis	-	0.7600	76.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6241	62.41%
Micronuclear	-	0.6900	69.00%
Hepatotoxicity	-	0.5375	53.75%
skin sensitisation	-	0.8778	87.78%
Respiratory toxicity	-	0.7000	70.00%
Reproductive toxicity	-	0.7444	74.44%
Mitochondrial toxicity	-	0.7125	71.25%
Nephrotoxicity	-	0.5690	56.90%
Acute Oral Toxicity (c)	III	0.6686	66.86%
Estrogen receptor binding	-	0.6083	60.83%
Androgen receptor binding	-	0.5852	58.52%
Thyroid receptor binding	+	0.6545	65.45%
Glucocorticoid receptor binding	-	0.8209	82.09%
Aromatase binding	-	0.5976	59.76%
PPAR gamma	-	0.4941	49.41%
Honey bee toxicity	-	0.9402	94.02%
Biodegradation	-	0.7000	70.00%
Crustacea aquatic toxicity	-	0.6200	62.00%
Fish aquatic toxicity	-	0.8336	83.36%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	92.22%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	91.93%	96.09%
CHEMBL3060	Q9Y345	Glycine transporter 2	86.18%	99.17%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	84.55%	91.11%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	81.95%	94.33%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	81.29%	89.34%

Plants that contains it

• Aglaia edulis

Cross-Links

• PubChem: 10266141
• LOTUS: LTS0207666
• wikiData: Q105257308