Oxepinamide H

Details

• Internal ID: 649cc76e-0025-4b8c-87dc-fd7ac8548d72
• Taxonomy: Organoheterocyclic compounds > Diazines > Pyrimidines and pyrimidine derivatives > Pyrimidones
• IUPAC Name: (4S,7R)-4-benzyl-4-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/C20H19N3O4/c1-13-16(24)22-20(26-2,12-14-8-4-3-5-9-14)19-21-17-15(18(25)23(13)19)10-6-7-11-27-17/h3-11,13H,12H2,1-2H3,(H,22,24)/t13-,20+/m1/s1
• InChI Key: SVHXOGSMWVXKRF-XCLFUZPHSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₀H₁₉N₃O₄
• Molecular Weight: 365.40 g/mol
• Exact Mass: 365.13755610 g/mol
• Topological Polar Surface Area (TPSA): 80.20 Ų
• XlogP: 1.90
• Atomic LogP (AlogP): 1.90
• H-Bond Acceptor: 6
• H-Bond Donor: 1
• Rotatable Bonds: 3

Synonyms

• (4S,7R)-4-benzyl-4-methoxy-7-methyl-15-oxa-2,5,8-triazatricyclo[8.5.0.03,8]pentadeca-1(10),2,11,13-tetraene-6,9-dione
• (4S,7R)-4-benzyl-4-methoxy-7-methyl-15-oxa-2,5,8-triazatricyclo(8.5.0.03,8)pentadeca-1(10),2,11,13-tetraene-6,9-dione
• RefChem:168895
• CHEMBL4473098
• CHEBI:223940
• BDBM50524073

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9884	98.84%
Caco-2	+	0.6657	66.57%
Blood Brain Barrier	+	0.6000	60.00%
Human oral bioavailability	-	0.5143	51.43%
Subcellular localzation	Lysosomes	0.4810	48.10%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8830	88.30%
OATP1B3 inhibitior	+	0.9458	94.58%
MATE1 inhibitior	-	0.7400	74.00%
OCT2 inhibitior	-	0.8000	80.00%
BSEP inhibitior	-	0.5442	54.42%
P-glycoprotein inhibitior	-	0.4706	47.06%
P-glycoprotein substrate	-	0.5802	58.02%
CYP3A4 substrate	+	0.6520	65.20%
CYP2C9 substrate	-	0.6017	60.17%
CYP2D6 substrate	-	0.8618	86.18%
CYP3A4 inhibition	+	0.6865	68.65%
CYP2C9 inhibition	-	0.7146	71.46%
CYP2C19 inhibition	-	0.6366	63.66%
CYP2D6 inhibition	-	0.9355	93.55%
CYP1A2 inhibition	+	0.5530	55.30%
CYP2C8 inhibition	+	0.7515	75.15%
CYP inhibitory promiscuity	-	0.5552	55.52%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.8600	86.00%
Carcinogenicity (trinary)	Non-required	0.5999	59.99%
Eye corrosion	-	0.9891	98.91%
Eye irritation	-	0.9922	99.22%
Skin irritation	-	0.8202	82.02%
Skin corrosion	-	0.9484	94.84%
Ames mutagenesis	-	0.5600	56.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.3798	37.98%
Micronuclear	+	0.9100	91.00%
Hepatotoxicity	+	0.6960	69.60%
skin sensitisation	-	0.8980	89.80%
Respiratory toxicity	+	0.8000	80.00%
Reproductive toxicity	+	0.8444	84.44%
Mitochondrial toxicity	+	0.8625	86.25%
Nephrotoxicity	+	0.6641	66.41%
Acute Oral Toxicity (c)	III	0.6299	62.99%
Estrogen receptor binding	-	0.5095	50.95%
Androgen receptor binding	+	0.6578	65.78%
Thyroid receptor binding	+	0.5288	52.88%
Glucocorticoid receptor binding	+	0.5925	59.25%
Aromatase binding	+	0.5709	57.09%
PPAR gamma	-	0.4895	48.95%
Honey bee toxicity	-	0.8052	80.52%
Biodegradation	-	0.8500	85.00%
Crustacea aquatic toxicity	+	0.5400	54.00%
Fish aquatic toxicity	-	0.4403	44.03%

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	94.97%	96.09%
CHEMBL1293249	Q13887	Kruppel-like factor 5	94.21%	86.33%
CHEMBL2581	P07339	Cathepsin D	93.54%	98.95%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	93.27%	94.00%
CHEMBL2095172	P14867	GABA-A receptor; alpha-1/beta-2/gamma-2	87.94%	92.67%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	84.43%	99.23%
CHEMBL3401	O75469	Pregnane X receptor	84.27%	94.73%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	84.02%	85.14%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	82.52%	95.56%
CHEMBL255	P29275	Adenosine A2b receptor	81.44%	98.59%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 145720949
• LOTUS: LTS0004533
• wikiData: Q105262038