4-Benzyl-4-hydroxy-7-methyl-15-oxa-2,5,8-triazatricyclo[8.5.0.03,8]pentadeca-1(10),2,11,13-tetraene-6,9-dione

Details

• Internal ID: adfe4036-d007-4472-b469-07e6fecd5d9f
• Taxonomy: Organoheterocyclic compounds > Diazines > Pyrimidines and pyrimidine derivatives > Pyrimidones
• IUPAC Name: 4-benzyl-4-hydroxy-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/C19H17N3O4/c1-12-15(23)21-19(25,11-13-7-3-2-4-8-13)18-20-16-14(17(24)22(12)18)9-5-6-10-26-16/h2-10,12,25H,11H2,1H3,(H,21,23)
• InChI Key: LTIOSJQYEGEEHY-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₉H₁₇N₃O₄
• Molecular Weight: 351.40 g/mol
• Exact Mass: 351.12190603 g/mol
• Topological Polar Surface Area (TPSA): 91.20 Ų
• XlogP: 1.30
• Atomic LogP (AlogP): 1.24
• H-Bond Acceptor: 6
• H-Bond Donor: 2
• Rotatable Bonds: 2

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9646	96.46%
Caco-2	+	0.5900	59.00%
Blood Brain Barrier	-	0.5500	55.00%
Human oral bioavailability	+	0.5429	54.29%
Subcellular localzation	Mitochondria	0.4850	48.50%
OATP2B1 inhibitior	-	0.8538	85.38%
OATP1B1 inhibitior	+	0.8864	88.64%
OATP1B3 inhibitior	+	0.9464	94.64%
MATE1 inhibitior	-	0.7400	74.00%
OCT2 inhibitior	-	0.8883	88.83%
BSEP inhibitior	-	0.6494	64.94%
P-glycoprotein inhibitior	-	0.6910	69.10%
P-glycoprotein substrate	-	0.6156	61.56%
CYP3A4 substrate	+	0.6289	62.89%
CYP2C9 substrate	-	0.6017	60.17%
CYP2D6 substrate	-	0.8618	86.18%
CYP3A4 inhibition	-	0.7730	77.30%
CYP2C9 inhibition	-	0.5699	56.99%
CYP2C19 inhibition	-	0.7182	71.82%
CYP2D6 inhibition	-	0.8941	89.41%
CYP1A2 inhibition	-	0.6011	60.11%
CYP2C8 inhibition	+	0.6107	61.07%
CYP inhibitory promiscuity	-	0.7847	78.47%
UGT catelyzed	-	0.5000	50.00%
Carcinogenicity (binary)	-	0.8600	86.00%
Carcinogenicity (trinary)	Non-required	0.5991	59.91%
Eye corrosion	-	0.9896	98.96%
Eye irritation	-	0.9928	99.28%
Skin irritation	-	0.8253	82.53%
Skin corrosion	-	0.9493	94.93%
Ames mutagenesis	-	0.5708	57.08%
Human Ether-a-go-go-Related Gene inhibition	-	0.5602	56.02%
Micronuclear	+	0.9200	92.00%
Hepatotoxicity	+	0.6783	67.83%
skin sensitisation	-	0.8850	88.50%
Respiratory toxicity	+	0.8222	82.22%
Reproductive toxicity	+	0.8444	84.44%
Mitochondrial toxicity	+	0.8375	83.75%
Nephrotoxicity	+	0.5481	54.81%
Acute Oral Toxicity (c)	III	0.5938	59.38%
Estrogen receptor binding	-	0.5594	55.94%
Androgen receptor binding	+	0.5672	56.72%
Thyroid receptor binding	-	0.5095	50.95%
Glucocorticoid receptor binding	+	0.6344	63.44%
Aromatase binding	+	0.5923	59.23%
PPAR gamma	+	0.5318	53.18%
Honey bee toxicity	-	0.9003	90.03%
Biodegradation	-	0.8250	82.50%
Crustacea aquatic toxicity	+	0.5300	53.00%
Fish aquatic toxicity	-	0.5852	58.52%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	94.44%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	94.02%	96.09%
CHEMBL1293249	Q13887	Kruppel-like factor 5	91.93%	86.33%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	91.21%	85.14%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	89.96%	94.00%
CHEMBL221	P23219	Cyclooxygenase-1	88.43%	90.17%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	86.73%	99.23%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	83.95%	95.56%
CHEMBL3401	O75469	Pregnane X receptor	80.41%	94.73%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 74936082
• LOTUS: LTS0234592
• wikiData: Q104171298