N-[2-[2-[1-(dimethylamino)-2-phenylethyl]-1,3-oxazole-5-carbonyl]phenyl]formamide

Details

• Internal ID: 204db961-9345-42f4-b86e-f403db3d961b
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Phenylketones > Aryl-phenylketones
• IUPAC Name: N-[2-[2-[1-(dimethylamino)-2-phenylethyl]-1,3-oxazole-5-carbonyl]phenyl]formamide
• InChI: InChI=1S/C21H21N3O3/c1-24(2)18(12-15-8-4-3-5-9-15)21-22-13-19(27-21)20(26)16-10-6-7-11-17(16)23-14-25/h3-11,13-14,18H,12H2,1-2H3,(H,23,25)
• InChI Key: OUPZTQXGGFQPRA-UHFFFAOYSA-N
• Popularity: 3 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): 75.40 Ų
• XlogP: 3.60
• Atomic LogP (AlogP): 3.32
• H-Bond Acceptor: 5
• H-Bond Donor: 1
• Rotatable Bonds: 8

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9563	95.63%
Caco-2	+	0.5796	57.96%
Blood Brain Barrier	+	0.8000	80.00%
Human oral bioavailability	+	0.6143	61.43%
Subcellular localzation	Mitochondria	0.6326	63.26%
OATP2B1 inhibitior	-	0.7140	71.40%
OATP1B1 inhibitior	+	0.8444	84.44%
OATP1B3 inhibitior	+	0.9407	94.07%
MATE1 inhibitior	-	0.6600	66.00%
OCT2 inhibitior	-	0.7173	71.73%
BSEP inhibitior	+	0.8708	87.08%
P-glycoprotein inhibitior	+	0.7371	73.71%
P-glycoprotein substrate	-	0.6122	61.22%
CYP3A4 substrate	+	0.5378	53.78%
CYP2C9 substrate	-	0.8093	80.93%
CYP2D6 substrate	-	0.7560	75.60%
CYP3A4 inhibition	-	0.6310	63.10%
CYP2C9 inhibition	-	0.5546	55.46%
CYP2C19 inhibition	+	0.5731	57.31%
CYP2D6 inhibition	-	0.7695	76.95%
CYP1A2 inhibition	+	0.5679	56.79%
CYP2C8 inhibition	+	0.5363	53.63%
CYP inhibitory promiscuity	+	0.8422	84.22%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.7800	78.00%
Carcinogenicity (trinary)	Non-required	0.5283	52.83%
Eye corrosion	-	0.9897	98.97%
Eye irritation	-	0.9948	99.48%
Skin irritation	-	0.7806	78.06%
Skin corrosion	-	0.9498	94.98%
Ames mutagenesis	-	0.6400	64.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.8415	84.15%
Micronuclear	+	0.9000	90.00%
Hepatotoxicity	+	0.7428	74.28%
skin sensitisation	-	0.8899	88.99%
Respiratory toxicity	+	0.8333	83.33%
Reproductive toxicity	+	0.7778	77.78%
Mitochondrial toxicity	+	0.8750	87.50%
Nephrotoxicity	-	0.6980	69.80%
Acute Oral Toxicity (c)	III	0.7154	71.54%
Estrogen receptor binding	+	0.7182	71.82%
Androgen receptor binding	+	0.6236	62.36%
Thyroid receptor binding	+	0.6236	62.36%
Glucocorticoid receptor binding	+	0.7229	72.29%
Aromatase binding	+	0.7767	77.67%
PPAR gamma	+	0.5480	54.80%
Honey bee toxicity	-	0.8128	81.28%
Biodegradation	-	0.9500	95.00%
Crustacea aquatic toxicity	-	0.5800	58.00%
Fish aquatic toxicity	+	0.6911	69.11%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	95.56%	98.95%
CHEMBL221	P23219	Cyclooxygenase-1	95.13%	90.17%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	94.85%	95.50%
CHEMBL3401	O75469	Pregnane X receptor	94.77%	94.73%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	94.46%	89.34%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	93.29%	95.56%
CHEMBL3060	Q9Y345	Glycine transporter 2	92.87%	99.17%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	92.07%	96.09%
CHEMBL3902	P09211	Glutathione S-transferase Pi	88.71%	93.81%
CHEMBL2535	P11166	Glucose transporter	88.09%	98.75%
CHEMBL3492	P49721	Proteasome Macropain subunit	86.17%	90.24%
CHEMBL1293249	Q13887	Kruppel-like factor 5	81.30%	86.33%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 23428033
• LOTUS: LTS0155157
• wikiData: Q104403055