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

Details

• Internal ID: 009b4bc3-a633-46e9-8f66-b7847e2c311d
• Taxonomy: Organoheterocyclic compounds > Diazines > Pyrimidines and pyrimidine derivatives > Pyrimidones
• IUPAC Name: 7-benzyl-4-propan-2-yl-15-oxa-2,5,8-triazatricyclo[8.5.0.03,8]pentadeca-1(10),2,11,13-tetraene-6,9-dione
• InChI: InChI=1S/C21H21N3O3/c1-13(2)17-18-23-20-15(10-6-7-11-27-20)21(26)24(18)16(19(25)22-17)12-14-8-4-3-5-9-14/h3-11,13,16-17H,12H2,1-2H3,(H,22,25)
• InChI Key: HGLNJXVDQPBAOO-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₁H₂₁N₃O₃
• Molecular Weight: 363.40 g/mol
• Exact Mass: 363.15829154 g/mol
• Topological Polar Surface Area (TPSA): 71.00 Ų
• XlogP: 3.10
• Atomic LogP (AlogP): 2.77
• H-Bond Acceptor: 5
• H-Bond Donor: 1
• Rotatable Bonds: 3

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9966	99.66%
Caco-2	+	0.7701	77.01%
Blood Brain Barrier	+	0.7750	77.50%
Human oral bioavailability	+	0.5143	51.43%
Subcellular localzation	Mitochondria	0.6049	60.49%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8867	88.67%
OATP1B3 inhibitior	+	0.9451	94.51%
MATE1 inhibitior	-	0.8200	82.00%
OCT2 inhibitior	-	0.7953	79.53%
BSEP inhibitior	+	0.7212	72.12%
P-glycoprotein inhibitior	+	0.6319	63.19%
P-glycoprotein substrate	+	0.5392	53.92%
CYP3A4 substrate	+	0.5841	58.41%
CYP2C9 substrate	-	0.7921	79.21%
CYP2D6 substrate	-	0.8770	87.70%
CYP3A4 inhibition	-	0.5619	56.19%
CYP2C9 inhibition	-	0.6043	60.43%
CYP2C19 inhibition	-	0.6420	64.20%
CYP2D6 inhibition	-	0.9197	91.97%
CYP1A2 inhibition	+	0.7866	78.66%
CYP2C8 inhibition	+	0.6100	61.00%
CYP inhibitory promiscuity	-	0.6544	65.44%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.8400	84.00%
Carcinogenicity (trinary)	Non-required	0.6675	66.75%
Eye corrosion	-	0.9892	98.92%
Eye irritation	-	0.9926	99.26%
Skin irritation	-	0.8369	83.69%
Skin corrosion	-	0.9540	95.40%
Ames mutagenesis	-	0.6100	61.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.8040	80.40%
Micronuclear	+	0.8800	88.00%
Hepatotoxicity	+	0.6408	64.08%
skin sensitisation	-	0.8946	89.46%
Respiratory toxicity	+	0.8000	80.00%
Reproductive toxicity	+	0.7556	75.56%
Mitochondrial toxicity	+	0.8125	81.25%
Nephrotoxicity	-	0.5702	57.02%
Acute Oral Toxicity (c)	III	0.5461	54.61%
Estrogen receptor binding	+	0.5824	58.24%
Androgen receptor binding	+	0.5924	59.24%
Thyroid receptor binding	-	0.5353	53.53%
Glucocorticoid receptor binding	+	0.6356	63.56%
Aromatase binding	-	0.4887	48.87%
PPAR gamma	-	0.5835	58.35%
Honey bee toxicity	-	0.9105	91.05%
Biodegradation	-	0.7250	72.50%
Crustacea aquatic toxicity	-	0.5600	56.00%
Fish aquatic toxicity	+	0.8344	83.44%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	98.49%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	94.25%	96.09%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	93.20%	85.14%
CHEMBL5103	Q969S8	Histone deacetylase 10	89.12%	90.08%
CHEMBL1293249	Q13887	Kruppel-like factor 5	85.52%	86.33%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	85.31%	94.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	84.48%	95.56%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	84.31%	99.23%
CHEMBL221	P23219	Cyclooxygenase-1	83.52%	90.17%
CHEMBL2693	Q9UIQ6	Cystinyl aminopeptidase	83.19%	97.64%
CHEMBL255	P29275	Adenosine A2b receptor	80.46%	98.59%
CHEMBL3401	O75469	Pregnane X receptor	80.33%	94.73%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 76021057
• LOTUS: LTS0104992
• wikiData: Q104167825