4,10-Dibenzyl-1,7-bis(hydroxymethyl)-5,11-dimethyl-2,3,8,9-tetrathia-5,11,13,15-tetrazatricyclo[8.2.2.24,7]hexadecane-6,12,14,16-tetrone

Details

• Internal ID: 71bfb394-282c-4fa0-981a-1c89b54f6ef6
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Alpha amino acids and derivatives
• IUPAC Name: 4,10-dibenzyl-1,7-bis(hydroxymethyl)-5,11-dimethyl-2,3,8,9-tetrathia-5,11,13,15-tetrazatricyclo[8.2.2.24,7]hexadecane-6,12,14,16-tetrone
• InChI: InChI=1S/C26H28N4O6S4/c1-29-21(35)23(15-31)27-19(33)25(29,13-17-9-5-3-6-10-17)39-38-24(16-32)22(36)30(2)26(40-37-23,20(34)28-24)14-18-11-7-4-8-12-18/h3-12,31-32H,13-16H2,1-2H3,(H,27,33)(H,28,34)
• InChI Key: KXIZPSCHKWRWDA-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₆H₂₈N₄O₆S₄
• Molecular Weight: 620.80 g/mol
• Exact Mass: 620.08916932 g/mol
• Topological Polar Surface Area (TPSA): 240.00 Ų
• XlogP: 2.10
• Atomic LogP (AlogP): 1.19
• H-Bond Acceptor: 10
• H-Bond Donor: 4
• Rotatable Bonds: 6

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	-	0.4676	46.76%
Caco-2	-	0.8120	81.20%
Blood Brain Barrier	-	0.8000	80.00%
Human oral bioavailability	+	0.5857	58.57%
Subcellular localzation	Mitochondria	0.4113	41.13%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8737	87.37%
OATP1B3 inhibitior	+	0.9365	93.65%
MATE1 inhibitior	-	0.8800	88.00%
OCT2 inhibitior	-	0.9500	95.00%
BSEP inhibitior	+	0.9695	96.95%
P-glycoprotein inhibitior	+	0.7133	71.33%
P-glycoprotein substrate	-	0.8362	83.62%
CYP3A4 substrate	-	0.5231	52.31%
CYP2C9 substrate	-	0.8054	80.54%
CYP2D6 substrate	-	0.8309	83.09%
CYP3A4 inhibition	-	0.5383	53.83%
CYP2C9 inhibition	-	0.7708	77.08%
CYP2C19 inhibition	-	0.7643	76.43%
CYP2D6 inhibition	-	0.8631	86.31%
CYP1A2 inhibition	-	0.7358	73.58%
CYP2C8 inhibition	-	0.9169	91.69%
CYP inhibitory promiscuity	-	0.9598	95.98%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.7400	74.00%
Carcinogenicity (trinary)	Non-required	0.6479	64.79%
Eye corrosion	-	0.9844	98.44%
Eye irritation	-	0.9404	94.04%
Skin irritation	-	0.7646	76.46%
Skin corrosion	-	0.9273	92.73%
Ames mutagenesis	-	0.6554	65.54%
Human Ether-a-go-go-Related Gene inhibition	+	0.7375	73.75%
Micronuclear	+	0.8800	88.00%
Hepatotoxicity	+	0.5891	58.91%
skin sensitisation	-	0.8389	83.89%
Respiratory toxicity	+	0.8556	85.56%
Reproductive toxicity	+	0.8667	86.67%
Mitochondrial toxicity	+	0.9500	95.00%
Nephrotoxicity	+	0.4758	47.58%
Acute Oral Toxicity (c)	III	0.5508	55.08%
Estrogen receptor binding	+	0.6667	66.67%
Androgen receptor binding	+	0.7559	75.59%
Thyroid receptor binding	+	0.5925	59.25%
Glucocorticoid receptor binding	+	0.6094	60.94%
Aromatase binding	-	0.4935	49.35%
PPAR gamma	+	0.7911	79.11%
Honey bee toxicity	-	0.9381	93.81%
Biodegradation	-	0.8750	87.50%
Crustacea aquatic toxicity	-	0.5500	55.00%
Fish aquatic toxicity	+	0.8354	83.54%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	98.89%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.24%	96.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	94.57%	95.56%
CHEMBL1293249	Q13887	Kruppel-like factor 5	88.84%	86.33%
CHEMBL4208	P20618	Proteasome component C5	86.83%	90.00%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	85.71%	85.14%
CHEMBL2035	P08912	Muscarinic acetylcholine receptor M5	83.23%	94.62%
CHEMBL4040	P28482	MAP kinase ERK2	82.38%	83.82%
CHEMBL3492	P49721	Proteasome Macropain subunit	80.14%	90.24%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 78381448
• LOTUS: LTS0119156
• wikiData: Q104170675