Sorazinone B

Details

• Internal ID: 8192d801-e9c3-4a3a-a7b4-8dbe5ac1d8eb
• Taxonomy: Organoheterocyclic compounds > Diazines > Pyrazines
• IUPAC Name: 3,6-dibenzyl-5-methyl-1H-pyrazin-2-one
• SMILES (Canonical): CC1=C(NC(=O)C(=N1)CC2=CC=CC=C2)CC3=CC=CC=C3
• SMILES (Isomeric): CC1=C(NC(=O)C(=N1)CC2=CC=CC=C2)CC3=CC=CC=C3
• InChI: InChI=1S/C19H18N2O/c1-14-17(12-15-8-4-2-5-9-15)21-19(22)18(20-14)13-16-10-6-3-7-11-16/h2-11H,12-13H2,1H3,(H,21,22)
• InChI Key: JWGCXKPKEBPFNG-UHFFFAOYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₉H₁₈N₂O
• Molecular Weight: 290.40 g/mol
• Exact Mass: 290.141913202 g/mol
• Topological Polar Surface Area (TPSA): 41.50 Ų
• XlogP: 3.20
• Atomic LogP (AlogP): 3.26
• H-Bond Acceptor: 2
• H-Bond Donor: 1
• Rotatable Bonds: 4

Synonyms

• 3,6-dibenzyl-5-methyl-1H-pyrazin-2-one
• CHEMBL443794

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	1.0000	100.00%
Caco-2	-	0.5597	55.97%
Blood Brain Barrier	+	0.9000	90.00%
Human oral bioavailability	+	0.7143	71.43%
Subcellular localzation	Mitochondria	0.6110	61.10%
OATP2B1 inhibitior	-	0.8547	85.47%
OATP1B1 inhibitior	+	0.9280	92.80%
OATP1B3 inhibitior	+	0.9457	94.57%
MATE1 inhibitior	-	0.8600	86.00%
OCT2 inhibitior	-	0.6814	68.14%
BSEP inhibitior	+	0.9364	93.64%
P-glycoprotein inhibitior	-	0.5954	59.54%
P-glycoprotein substrate	-	0.9360	93.60%
CYP3A4 substrate	-	0.6014	60.14%
CYP2C9 substrate	-	0.6000	60.00%
CYP2D6 substrate	-	0.8948	89.48%
CYP3A4 inhibition	-	0.8092	80.92%
CYP2C9 inhibition	-	0.9241	92.41%
CYP2C19 inhibition	-	0.6466	64.66%
CYP2D6 inhibition	-	0.9216	92.16%
CYP1A2 inhibition	+	0.6931	69.31%
CYP2C8 inhibition	-	0.8091	80.91%
CYP inhibitory promiscuity	+	0.5190	51.90%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.8100	81.00%
Carcinogenicity (trinary)	Non-required	0.7477	74.77%
Eye corrosion	-	0.9904	99.04%
Eye irritation	-	0.8775	87.75%
Skin irritation	-	0.7260	72.60%
Skin corrosion	-	0.9410	94.10%
Ames mutagenesis	-	0.5900	59.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7950	79.50%
Micronuclear	+	0.6700	67.00%
Hepatotoxicity	+	0.7931	79.31%
skin sensitisation	-	0.8123	81.23%
Respiratory toxicity	+	0.7000	70.00%
Reproductive toxicity	+	0.8000	80.00%
Mitochondrial toxicity	+	0.7375	73.75%
Nephrotoxicity	-	0.5766	57.66%
Acute Oral Toxicity (c)	III	0.6788	67.88%
Estrogen receptor binding	+	0.8759	87.59%
Androgen receptor binding	-	0.5613	56.13%
Thyroid receptor binding	+	0.5147	51.47%
Glucocorticoid receptor binding	+	0.6347	63.47%
Aromatase binding	+	0.6687	66.87%
PPAR gamma	+	0.7556	75.56%
Honey bee toxicity	-	0.9561	95.61%
Biodegradation	-	0.8000	80.00%
Crustacea aquatic toxicity	+	0.5500	55.00%
Fish aquatic toxicity	-	0.5293	52.93%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	95.80%	95.56%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	95.49%	95.50%
CHEMBL2581	P07339	Cathepsin D	93.38%	98.95%
CHEMBL3401	O75469	Pregnane X receptor	93.19%	94.73%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	86.79%	94.00%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	85.38%	96.09%
CHEMBL1293249	Q13887	Kruppel-like factor 5	84.09%	86.33%
CHEMBL4447	Q9Y337	Kallikrein 5	82.26%	87.50%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	82.06%	99.23%
CHEMBL2535	P11166	Glucose transporter	81.86%	98.75%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 10565431
• LOTUS: LTS0272743
• wikiData: Q77380215