[[5-Carbamoyl-1-(2-hydroxyethyl)-4-oxo-2-pyridinyl]-phenylmethyl] acetate

Details

• Internal ID: 54699c29-698b-4af7-b947-66f66df8fe66
• Taxonomy: Benzenoids > Benzene and substituted derivatives > Benzyloxycarbonyls
• IUPAC Name: [[5-carbamoyl-1-(2-hydroxyethyl)-4-oxo-2-pyridinyl]-phenylmethyl] acetate
• InChI: InChI=1S/C17H18N2O5/c1-11(21)24-16(12-5-3-2-4-6-12)14-9-15(22)13(17(18)23)10-19(14)7-8-20/h2-6,9-10,16,20H,7-8H2,1H3,(H2,18,23)
• InChI Key: AKHVMRKKBSRGDN-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₇H₁₈N₂O₅
• Molecular Weight: 330.33 g/mol
• Exact Mass: 330.12157168 g/mol
• Topological Polar Surface Area (TPSA): 110.00 Ų
• XlogP: 0.60
• Atomic LogP (AlogP): 0.59
• H-Bond Acceptor: 6
• H-Bond Donor: 2
• Rotatable Bonds: 6

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.8441	84.41%
Caco-2	-	0.8100	81.00%
Blood Brain Barrier	-	0.6750	67.50%
Human oral bioavailability	-	0.5286	52.86%
Subcellular localzation	Mitochondria	0.6630	66.30%
OATP2B1 inhibitior	-	0.8588	85.88%
OATP1B1 inhibitior	+	0.9428	94.28%
OATP1B3 inhibitior	+	0.9404	94.04%
MATE1 inhibitior	-	0.8819	88.19%
OCT2 inhibitior	-	0.7000	70.00%
BSEP inhibitior	-	0.5245	52.45%
P-glycoprotein inhibitior	-	0.8295	82.95%
P-glycoprotein substrate	-	0.5991	59.91%
CYP3A4 substrate	-	0.5446	54.46%
CYP2C9 substrate	-	0.7816	78.16%
CYP2D6 substrate	-	0.8980	89.80%
CYP3A4 inhibition	-	0.6814	68.14%
CYP2C9 inhibition	-	0.6766	67.66%
CYP2C19 inhibition	-	0.7692	76.92%
CYP2D6 inhibition	-	0.8122	81.22%
CYP1A2 inhibition	-	0.8213	82.13%
CYP2C8 inhibition	-	0.9097	90.97%
CYP inhibitory promiscuity	-	0.5346	53.46%
UGT catelyzed	-	0.7000	70.00%
Carcinogenicity (binary)	-	0.8300	83.00%
Carcinogenicity (trinary)	Non-required	0.6082	60.82%
Eye corrosion	-	0.9907	99.07%
Eye irritation	-	0.9856	98.56%
Skin irritation	-	0.8484	84.84%
Skin corrosion	-	0.9596	95.96%
Ames mutagenesis	-	0.7200	72.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5912	59.12%
Micronuclear	+	0.9000	90.00%
Hepatotoxicity	+	0.6408	64.08%
skin sensitisation	-	0.9278	92.78%
Respiratory toxicity	+	0.7778	77.78%
Reproductive toxicity	+	0.8778	87.78%
Mitochondrial toxicity	+	0.7750	77.50%
Nephrotoxicity	-	0.7468	74.68%
Acute Oral Toxicity (c)	III	0.7190	71.90%
Estrogen receptor binding	+	0.6450	64.50%
Androgen receptor binding	+	0.7221	72.21%
Thyroid receptor binding	-	0.7030	70.30%
Glucocorticoid receptor binding	-	0.5787	57.87%
Aromatase binding	-	0.5546	55.46%
PPAR gamma	+	0.5361	53.61%
Honey bee toxicity	-	0.8984	89.84%
Biodegradation	-	0.8750	87.50%
Crustacea aquatic toxicity	-	0.6300	63.00%
Fish aquatic toxicity	-	0.8610	86.10%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	98.68%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	98.25%	96.09%
CHEMBL1293249	Q13887	Kruppel-like factor 5	95.31%	86.33%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	92.92%	95.56%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	91.59%	85.14%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	86.86%	91.11%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	86.70%	94.45%
CHEMBL4040	P28482	MAP kinase ERK2	84.39%	83.82%
CHEMBL3864	Q06124	Protein-tyrosine phosphatase 2C	84.30%	94.42%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	81.89%	93.00%
CHEMBL3060	Q9Y345	Glycine transporter 2	81.46%	99.17%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	80.39%	96.00%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 162816068
• LOTUS: LTS0028030
• wikiData: Q103816197