Penipyridone A

Details

• Internal ID: 8747f45c-d07b-497e-b447-2de74969115d
• Taxonomy: Organoheterocyclic compounds > Pyridines and derivatives > Pyridinecarboxylic acids and derivatives > Pyridinecarboxamides > Nicotinamides
• IUPAC Name: 6-[(S)-hydroxy(phenyl)methyl]-4-oxo-1H-pyridine-3-carboxamide
• SMILES (Canonical): C1=CC=C(C=C1)C(C2=CC(=O)C(=CN2)C(=O)N)O
• SMILES (Isomeric): C1=CC=C(C=C1)[C@@H](C2=CC(=O)C(=CN2)C(=O)N)O
• InChI: InChI=1S/C13H12N2O3/c14-13(18)9-7-15-10(6-11(9)16)12(17)8-4-2-1-3-5-8/h1-7,12,17H,(H2,14,18)(H,15,16)/t12-/m0/s1
• InChI Key: DIKSXFGBISXWOX-LBPRGKRZSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₁₃H₁₂N₂O₃
• Molecular Weight: 244.25 g/mol
• Exact Mass: 244.08479225 g/mol
• Topological Polar Surface Area (TPSA): 92.40 Ų
• XlogP: 0.60
• Atomic LogP (AlogP): 0.56
• H-Bond Acceptor: 3
• H-Bond Donor: 3
• Rotatable Bonds: 3

Synonyms

• CHEMBL3945320

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9271	92.71%
Caco-2	+	0.5055	50.55%
Blood Brain Barrier	+	0.5500	55.00%
Human oral bioavailability	+	0.8000	80.00%
Subcellular localzation	Mitochondria	0.7116	71.16%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9558	95.58%
OATP1B3 inhibitior	+	0.9527	95.27%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	-	0.9000	90.00%
BSEP inhibitior	-	0.8677	86.77%
P-glycoprotein inhibitior	-	0.9107	91.07%
P-glycoprotein substrate	-	0.8115	81.15%
CYP3A4 substrate	-	0.6788	67.88%
CYP2C9 substrate	-	0.8012	80.12%
CYP2D6 substrate	-	0.8705	87.05%
CYP3A4 inhibition	-	0.8117	81.17%
CYP2C9 inhibition	-	0.9032	90.32%
CYP2C19 inhibition	-	0.9136	91.36%
CYP2D6 inhibition	-	0.9094	90.94%
CYP1A2 inhibition	+	0.5732	57.32%
CYP2C8 inhibition	-	0.9225	92.25%
CYP inhibitory promiscuity	-	0.8927	89.27%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.8500	85.00%
Carcinogenicity (trinary)	Non-required	0.7152	71.52%
Eye corrosion	-	0.9971	99.71%
Eye irritation	-	0.9428	94.28%
Skin irritation	-	0.8799	87.99%
Skin corrosion	-	0.9713	97.13%
Ames mutagenesis	-	0.7970	79.70%
Human Ether-a-go-go-Related Gene inhibition	-	0.8724	87.24%
Micronuclear	+	0.8700	87.00%
Hepatotoxicity	+	0.5534	55.34%
skin sensitisation	-	0.8917	89.17%
Respiratory toxicity	+	0.8111	81.11%
Reproductive toxicity	+	0.7444	74.44%
Mitochondrial toxicity	+	0.6500	65.00%
Nephrotoxicity	-	0.8834	88.34%
Acute Oral Toxicity (c)	III	0.6139	61.39%
Estrogen receptor binding	+	0.6197	61.97%
Androgen receptor binding	+	0.5573	55.73%
Thyroid receptor binding	+	0.5453	54.53%
Glucocorticoid receptor binding	+	0.6826	68.26%
Aromatase binding	+	0.8387	83.87%
PPAR gamma	+	0.6096	60.96%
Honey bee toxicity	-	0.8718	87.18%
Biodegradation	-	0.8250	82.50%
Crustacea aquatic toxicity	-	0.7500	75.00%
Fish aquatic toxicity	-	0.7619	76.19%

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	96.74%	83.82%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	96.03%	91.11%
CHEMBL2581	P07339	Cathepsin D	95.09%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	93.00%	95.56%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	92.81%	94.45%
CHEMBL2535	P11166	Glucose transporter	91.14%	98.75%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	91.12%	96.09%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	88.00%	85.14%
CHEMBL1293249	Q13887	Kruppel-like factor 5	85.57%	86.33%
CHEMBL1907600	Q00535	Cyclin-dependent kinase 5/CDK5 activator 1	85.39%	93.03%
CHEMBL3902	P09211	Glutathione S-transferase Pi	85.24%	93.81%
CHEMBL2035	P08912	Muscarinic acetylcholine receptor M5	84.68%	94.62%
CHEMBL5284	Q96RR4	CaM-kinase kinase beta	83.04%	89.23%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 132525197
• LOTUS: LTS0088747
• wikiData: Q104981438