Oxepinamide A

Details

• Internal ID: 5cceb6f4-6452-4d35-9747-72c2751d4ec7
• Taxonomy: Organoheterocyclic compounds > Diazines > Pyrimidines and pyrimidine derivatives > Pyrimidones
• IUPAC Name: (4R,7R)-4-butan-2-yl-4-hydroxy-12-methoxy-7-methyl-15-oxa-2,5,8-triazatricyclo[8.5.0.03,8]pentadeca-1(10),2,11,13-tetraene-6,9-dione
• InChI: InChI=1S/C17H21N3O5/c1-5-9(2)17(23)16-18-14-12(8-11(24-4)6-7-25-14)15(22)20(16)10(3)13(21)19-17/h6-10,23H,5H2,1-4H3,(H,19,21)/t9?,10-,17-/m1/s1
• InChI Key: LNZVLFKJDOYTAA-VEJWXMCGSA-N
• Popularity: 3 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₇H₂₁N₃O₅
• Molecular Weight: 347.40 g/mol
• Exact Mass: 347.14812078 g/mol
• Topological Polar Surface Area (TPSA): 100.00 Ų
• XlogP: 0.80
• Atomic LogP (AlogP): 1.02
• H-Bond Acceptor: 7
• H-Bond Donor: 2
• Rotatable Bonds: 3

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9621	96.21%
Caco-2	+	0.5378	53.78%
Blood Brain Barrier	-	0.6750	67.50%
Human oral bioavailability	+	0.5714	57.14%
Subcellular localzation	Mitochondria	0.4057	40.57%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8401	84.01%
OATP1B3 inhibitior	+	0.9385	93.85%
MATE1 inhibitior	-	0.6600	66.00%
OCT2 inhibitior	-	0.9250	92.50%
BSEP inhibitior	+	0.6357	63.57%
P-glycoprotein inhibitior	-	0.6959	69.59%
P-glycoprotein substrate	+	0.5272	52.72%
CYP3A4 substrate	+	0.6423	64.23%
CYP2C9 substrate	-	0.6017	60.17%
CYP2D6 substrate	-	0.8634	86.34%
CYP3A4 inhibition	-	0.7763	77.63%
CYP2C9 inhibition	-	0.6766	67.66%
CYP2C19 inhibition	-	0.6924	69.24%
CYP2D6 inhibition	-	0.8806	88.06%
CYP1A2 inhibition	-	0.5221	52.21%
CYP2C8 inhibition	-	0.6193	61.93%
CYP inhibitory promiscuity	-	0.7508	75.08%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.8600	86.00%
Carcinogenicity (trinary)	Non-required	0.6105	61.05%
Eye corrosion	-	0.9862	98.62%
Eye irritation	-	0.9491	94.91%
Skin irritation	-	0.7985	79.85%
Skin corrosion	-	0.9405	94.05%
Ames mutagenesis	-	0.5754	57.54%
Human Ether-a-go-go-Related Gene inhibition	-	0.4564	45.64%
Micronuclear	+	0.9500	95.00%
Hepatotoxicity	+	0.6654	66.54%
skin sensitisation	-	0.8733	87.33%
Respiratory toxicity	+	0.7111	71.11%
Reproductive toxicity	+	0.8667	86.67%
Mitochondrial toxicity	+	0.8750	87.50%
Nephrotoxicity	-	0.6101	61.01%
Acute Oral Toxicity (c)	III	0.5663	56.63%
Estrogen receptor binding	+	0.5696	56.96%
Androgen receptor binding	+	0.5628	56.28%
Thyroid receptor binding	+	0.6497	64.97%
Glucocorticoid receptor binding	+	0.7585	75.85%
Aromatase binding	+	0.5882	58.82%
PPAR gamma	-	0.5113	51.13%
Honey bee toxicity	-	0.8728	87.28%
Biodegradation	-	0.9000	90.00%
Crustacea aquatic toxicity	-	0.6400	64.00%
Fish aquatic toxicity	+	0.7728	77.28%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.27%	96.09%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	96.40%	85.14%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	94.40%	94.00%
CHEMBL253	P34972	Cannabinoid CB2 receptor	94.20%	97.25%
CHEMBL2581	P07339	Cathepsin D	89.81%	98.95%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	87.65%	99.23%
CHEMBL1293249	Q13887	Kruppel-like factor 5	87.41%	86.33%
CHEMBL1937	Q92769	Histone deacetylase 2	85.20%	94.75%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	84.57%	94.45%
CHEMBL5409	Q8TDU6	G-protein coupled bile acid receptor 1	84.33%	93.65%
CHEMBL255	P29275	Adenosine A2b receptor	83.50%	98.59%
CHEMBL3137262	O60341	LSD1/CoREST complex	82.28%	97.09%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 11791934
• LOTUS: LTS0272980
• wikiData: Q77496302