[15-Acetyloxy-1,11-bis(methylsulfanyl)-2,12-dioxo-18-oxa-3,13-diazapentacyclo[11.8.0.03,11.04,9.014,20]henicosa-6,8,16,19-tetraen-5-yl] acetate

Details

• Internal ID: ed8e02ef-0ae8-494c-83cb-4f9b4bf3e7d5
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Alpha amino acids and derivatives
• IUPAC Name: [15-acetyloxy-1,11-bis(methylsulfanyl)-2,12-dioxo-18-oxa-3,13-diazapentacyclo[11.8.0.03,11.04,9.014,20]henicosa-6,8,16,19-tetraen-5-yl] acetate
• InChI: InChI=1S/C24H26N2O7S2/c1-13(27)32-17-7-5-6-15-10-23(34-3)21(29)26-20-16(12-31-9-8-18(20)33-14(2)28)11-24(26,35-4)22(30)25(23)19(15)17/h5-9,12,17-20H,10-11H2,1-4H3
• InChI Key: POUFHOLLURKZJJ-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₄H₂₆N₂O₇S₂
• Molecular Weight: 518.60 g/mol
• Exact Mass: 518.11814352 g/mol
• Topological Polar Surface Area (TPSA): 153.00 Ų
• XlogP: 0.70
• Atomic LogP (AlogP): 2.11
• H-Bond Acceptor: 9
• H-Bond Donor: 0
• Rotatable Bonds: 4

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.8960	89.60%
Caco-2	-	0.6463	64.63%
Blood Brain Barrier	-	0.6500	65.00%
Human oral bioavailability	-	0.5714	57.14%
Subcellular localzation	Mitochondria	0.3779	37.79%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8806	88.06%
OATP1B3 inhibitior	+	0.9365	93.65%
MATE1 inhibitior	-	0.9200	92.00%
OCT2 inhibitior	-	0.8250	82.50%
BSEP inhibitior	+	0.8699	86.99%
P-glycoprotein inhibitior	+	0.8366	83.66%
P-glycoprotein substrate	-	0.6238	62.38%
CYP3A4 substrate	+	0.6065	60.65%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8665	86.65%
CYP3A4 inhibition	-	0.7868	78.68%
CYP2C9 inhibition	-	0.6465	64.65%
CYP2C19 inhibition	-	0.6111	61.11%
CYP2D6 inhibition	-	0.8897	88.97%
CYP1A2 inhibition	-	0.6346	63.46%
CYP2C8 inhibition	-	0.6288	62.88%
CYP inhibitory promiscuity	-	0.5350	53.50%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9000	90.00%
Carcinogenicity (trinary)	Non-required	0.4990	49.90%
Eye corrosion	-	0.9816	98.16%
Eye irritation	-	0.9259	92.59%
Skin irritation	-	0.7565	75.65%
Skin corrosion	-	0.9237	92.37%
Ames mutagenesis	-	0.5800	58.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.3963	39.63%
Micronuclear	+	0.7800	78.00%
Hepatotoxicity	+	0.6678	66.78%
skin sensitisation	-	0.8454	84.54%
Respiratory toxicity	+	0.6000	60.00%
Reproductive toxicity	+	0.7889	78.89%
Mitochondrial toxicity	+	0.8750	87.50%
Nephrotoxicity	+	0.6788	67.88%
Acute Oral Toxicity (c)	III	0.5410	54.10%
Estrogen receptor binding	+	0.7483	74.83%
Androgen receptor binding	+	0.7235	72.35%
Thyroid receptor binding	+	0.6174	61.74%
Glucocorticoid receptor binding	+	0.7901	79.01%
Aromatase binding	+	0.5354	53.54%
PPAR gamma	+	0.6708	67.08%
Honey bee toxicity	-	0.7604	76.04%
Biodegradation	-	0.8750	87.50%
Crustacea aquatic toxicity	-	0.5450	54.50%
Fish aquatic toxicity	+	0.9262	92.62%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL4040	P28482	MAP kinase ERK2	98.98%	83.82%
CHEMBL2581	P07339	Cathepsin D	95.46%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	93.60%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	91.13%	91.11%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	89.94%	94.45%
CHEMBL1293249	Q13887	Kruppel-like factor 5	89.86%	86.33%
CHEMBL340	P08684	Cytochrome P450 3A4	86.82%	91.19%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	86.37%	95.56%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	84.46%	99.23%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	82.78%	94.00%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 85056418
• LOTUS: LTS0060924
• wikiData: Q105212664