6-[hydroxy(phenyl)methyl]-N-(3-methylbutanoyl)-4-oxo-1H-pyridine-3-carboxamide

Details

• Internal ID: fc38c8dc-2f09-4b29-9b62-93a655a73ec1
• Taxonomy: Organoheterocyclic compounds > Pyridines and derivatives > Pyridinecarboxylic acids and derivatives > Pyridinecarboxamides > Nicotinamides
• IUPAC Name: 6-[hydroxy(phenyl)methyl]-N-(3-methylbutanoyl)-4-oxo-1H-pyridine-3-carboxamide
• InChI: InChI=1S/C18H20N2O4/c1-11(2)8-16(22)20-18(24)13-10-19-14(9-15(13)21)17(23)12-6-4-3-5-7-12/h3-7,9-11,17,23H,8H2,1-2H3,(H,19,21)(H,20,22,24)
• InChI Key: RTBJNIQHGYLJIR-UHFFFAOYSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₁₈H₂₀N₂O₄
• Molecular Weight: 328.40 g/mol
• Exact Mass: 328.14230712 g/mol
• Topological Polar Surface Area (TPSA): 95.50 Ų
• XlogP: 2.00
• Atomic LogP (AlogP): 1.76
• H-Bond Acceptor: 4
• H-Bond Donor: 3
• Rotatable Bonds: 5

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9158	91.58%
Caco-2	-	0.7393	73.93%
Blood Brain Barrier	-	0.7250	72.50%
Human oral bioavailability	+	0.5143	51.43%
Subcellular localzation	Mitochondria	0.7676	76.76%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9039	90.39%
OATP1B3 inhibitior	+	0.9386	93.86%
MATE1 inhibitior	-	0.7633	76.33%
OCT2 inhibitior	-	0.9317	93.17%
BSEP inhibitior	+	0.6157	61.57%
P-glycoprotein inhibitior	-	0.7553	75.53%
P-glycoprotein substrate	-	0.5295	52.95%
CYP3A4 substrate	-	0.5314	53.14%
CYP2C9 substrate	+	0.5815	58.15%
CYP2D6 substrate	-	0.8681	86.81%
CYP3A4 inhibition	-	0.8872	88.72%
CYP2C9 inhibition	-	0.7840	78.40%
CYP2C19 inhibition	-	0.8212	82.12%
CYP2D6 inhibition	-	0.9235	92.35%
CYP1A2 inhibition	-	0.6962	69.62%
CYP2C8 inhibition	-	0.8605	86.05%
CYP inhibitory promiscuity	-	0.8850	88.50%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.8311	83.11%
Carcinogenicity (trinary)	Non-required	0.6785	67.85%
Eye corrosion	-	0.9941	99.41%
Eye irritation	-	0.9874	98.74%
Skin irritation	-	0.8603	86.03%
Skin corrosion	-	0.9561	95.61%
Ames mutagenesis	-	0.8200	82.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4888	48.88%
Micronuclear	+	0.8300	83.00%
Hepatotoxicity	+	0.5068	50.68%
skin sensitisation	-	0.9044	90.44%
Respiratory toxicity	+	0.7444	74.44%
Reproductive toxicity	+	0.8000	80.00%
Mitochondrial toxicity	+	0.5875	58.75%
Nephrotoxicity	-	0.7074	70.74%
Acute Oral Toxicity (c)	III	0.6492	64.92%
Estrogen receptor binding	+	0.5528	55.28%
Androgen receptor binding	+	0.6769	67.69%
Thyroid receptor binding	-	0.5073	50.73%
Glucocorticoid receptor binding	-	0.4686	46.86%
Aromatase binding	+	0.6229	62.29%
PPAR gamma	+	0.6730	67.30%
Honey bee toxicity	-	0.9015	90.15%
Biodegradation	-	0.8750	87.50%
Crustacea aquatic toxicity	-	0.6900	69.00%
Fish aquatic toxicity	-	0.5000	50.00%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	99.06%	98.95%
CHEMBL4040	P28482	MAP kinase ERK2	98.87%	83.82%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	97.29%	85.14%
CHEMBL2535	P11166	Glucose transporter	95.56%	98.75%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	94.19%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	93.84%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	92.39%	95.56%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	90.27%	94.45%
CHEMBL1255126	O15151	Protein Mdm4	87.64%	90.20%
CHEMBL1907591	P30926	Neuronal acetylcholine receptor; alpha4/beta4	85.56%	100.00%
CHEMBL3401	O75469	Pregnane X receptor	84.30%	94.73%
CHEMBL221	P23219	Cyclooxygenase-1	83.14%	90.17%
CHEMBL4208	P20618	Proteasome component C5	81.95%	90.00%
CHEMBL3060	Q9Y345	Glycine transporter 2	81.93%	99.17%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 90991225
• LOTUS: LTS0217637
• wikiData: Q104196908