Penipyridone F

Details

• Internal ID: ca0d0fa0-0563-4db5-a408-0e02118d25a6
• Taxonomy: Organoheterocyclic compounds > Pyridines and derivatives > Pyridinecarboxylic acids and derivatives > Pyridinecarboxamides > Nicotinamides
• IUPAC Name: 1-(2-hydroxyethyl)-6-[(S)-hydroxy(phenyl)methyl]-N-(3-methylbutanoyl)-4-oxopyridine-3-carboxamide
• InChI: InChI=1S/C20H24N2O5/c1-13(2)10-18(25)21-20(27)15-12-22(8-9-23)16(11-17(15)24)19(26)14-6-4-3-5-7-14/h3-7,11-13,19,23,26H,8-10H2,1-2H3,(H,21,25,27)/t19-/m0/s1
• InChI Key: AXDKXCZTQFDEKP-IBGZPJMESA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₀H₂₄N₂O₅
• Molecular Weight: 372.40 g/mol
• Exact Mass: 372.16852187 g/mol
• Topological Polar Surface Area (TPSA): 107.00 Ų
• XlogP: 1.50
• Atomic LogP (AlogP): 1.22
• H-Bond Acceptor: 6
• H-Bond Donor: 3
• Rotatable Bonds: 7

Synonyms

• CHEMBL3928790
• DTXSID201108401
• 1,4-Dihydro-1-(2-hydroxyethyl)-6-[(S)-hydroxyphenylmethyl]-N-(3-methyl-1-oxobutyl)-4-oxo-3-pyridinecarboxamide
• 1859130-31-6

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.8647	86.47%
Caco-2	-	0.8462	84.62%
Blood Brain Barrier	-	0.7500	75.00%
Human oral bioavailability	+	0.6857	68.57%
Subcellular localzation	Mitochondria	0.7789	77.89%
OATP2B1 inhibitior	-	0.8570	85.70%
OATP1B1 inhibitior	+	0.8996	89.96%
OATP1B3 inhibitior	+	0.9389	93.89%
MATE1 inhibitior	-	0.8233	82.33%
OCT2 inhibitior	-	0.6750	67.50%
BSEP inhibitior	+	0.7493	74.93%
P-glycoprotein inhibitior	-	0.6882	68.82%
P-glycoprotein substrate	-	0.5000	50.00%
CYP3A4 substrate	-	0.5109	51.09%
CYP2C9 substrate	+	0.5996	59.96%
CYP2D6 substrate	-	0.8860	88.60%
CYP3A4 inhibition	-	0.7961	79.61%
CYP2C9 inhibition	-	0.7895	78.95%
CYP2C19 inhibition	-	0.7574	75.74%
CYP2D6 inhibition	-	0.8784	87.84%
CYP1A2 inhibition	-	0.8313	83.13%
CYP2C8 inhibition	-	0.9286	92.86%
CYP inhibitory promiscuity	-	0.7712	77.12%
UGT catelyzed	-	0.5000	50.00%
Carcinogenicity (binary)	-	0.8000	80.00%
Carcinogenicity (trinary)	Non-required	0.6101	61.01%
Eye corrosion	-	0.9910	99.10%
Eye irritation	-	0.9881	98.81%
Skin irritation	-	0.8437	84.37%
Skin corrosion	-	0.9524	95.24%
Ames mutagenesis	-	0.7800	78.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4764	47.64%
Micronuclear	+	0.8200	82.00%
Hepatotoxicity	+	0.6009	60.09%
skin sensitisation	-	0.9154	91.54%
Respiratory toxicity	+	0.7889	78.89%
Reproductive toxicity	+	0.7778	77.78%
Mitochondrial toxicity	+	0.7875	78.75%
Nephrotoxicity	-	0.6781	67.81%
Acute Oral Toxicity (c)	III	0.7198	71.98%
Estrogen receptor binding	+	0.5487	54.87%
Androgen receptor binding	+	0.7454	74.54%
Thyroid receptor binding	-	0.5725	57.25%
Glucocorticoid receptor binding	+	0.6460	64.60%
Aromatase binding	+	0.5861	58.61%
PPAR gamma	+	0.7935	79.35%
Honey bee toxicity	-	0.9226	92.26%
Biodegradation	-	0.8750	87.50%
Crustacea aquatic toxicity	-	0.7000	70.00%
Fish aquatic toxicity	-	0.6632	66.32%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL4040	P28482	MAP kinase ERK2	99.37%	83.82%
CHEMBL2581	P07339	Cathepsin D	99.15%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.91%	96.09%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	94.57%	85.14%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	93.13%	95.56%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	89.67%	91.11%
CHEMBL1293294	P51151	Ras-related protein Rab-9A	86.32%	87.67%
CHEMBL1907591	P30926	Neuronal acetylcholine receptor; alpha4/beta4	85.68%	100.00%
CHEMBL3401	O75469	Pregnane X receptor	84.32%	94.73%
CHEMBL2535	P11166	Glucose transporter	83.14%	98.75%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	82.95%	96.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	82.60%	86.33%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 132525202
• LOTUS: LTS0013808
• wikiData: Q104920459