(2S,4R,5Z)-4-ethyl-4-hydroxy-5-(3-oxo-2-pyridinylidene)pyrrolidine-2-carboxamide

Details

• Internal ID: fe6c78dd-6ab5-4534-8923-e1db91736eae
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Alpha amino acids and derivatives > Proline and derivatives
• IUPAC Name: (2S,4R,5Z)-4-ethyl-4-hydroxy-5-(3-oxo-2-pyridinylidene)pyrrolidine-2-carboxamide
• InChI: InChI=1S/C12H15N3O3/c1-2-12(18)6-7(11(13)17)15-10(12)9-8(16)4-3-5-14-9/h3-5,7,15,18H,2,6H2,1H3,(H2,13,17)/b10-9-/t7-,12+/m0/s1
• InChI Key: XCYVGZAJQJOEJH-IMCKWADJSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₂H₁₅N₃O₃
• Molecular Weight: 249.27 g/mol
• Exact Mass: 249.11134135 g/mol
• Topological Polar Surface Area (TPSA): 105.00 Ų
• XlogP: -1.10
• Atomic LogP (AlogP): -0.60
• H-Bond Acceptor: 5
• H-Bond Donor: 3
• Rotatable Bonds: 2

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9440	94.40%
Caco-2	-	0.6982	69.82%
Blood Brain Barrier	-	0.5000	50.00%
Human oral bioavailability	-	0.6714	67.14%
Subcellular localzation	Mitochondria	0.6981	69.81%
OATP2B1 inhibitior	-	0.8606	86.06%
OATP1B1 inhibitior	+	0.9563	95.63%
OATP1B3 inhibitior	+	0.9402	94.02%
MATE1 inhibitior	-	0.9000	90.00%
OCT2 inhibitior	-	0.9250	92.50%
BSEP inhibitior	-	0.6420	64.20%
P-glycoprotein inhibitior	-	0.9675	96.75%
P-glycoprotein substrate	-	0.5093	50.93%
CYP3A4 substrate	+	0.5189	51.89%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8625	86.25%
CYP3A4 inhibition	-	0.9468	94.68%
CYP2C9 inhibition	-	0.8412	84.12%
CYP2C19 inhibition	-	0.8033	80.33%
CYP2D6 inhibition	-	0.9264	92.64%
CYP1A2 inhibition	-	0.8632	86.32%
CYP2C8 inhibition	-	0.8595	85.95%
CYP inhibitory promiscuity	-	0.8350	83.50%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.8000	80.00%
Carcinogenicity (trinary)	Non-required	0.6094	60.94%
Eye corrosion	-	0.9861	98.61%
Eye irritation	-	0.9132	91.32%
Skin irritation	-	0.7679	76.79%
Skin corrosion	-	0.9119	91.19%
Ames mutagenesis	-	0.6500	65.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5896	58.96%
Micronuclear	+	0.7800	78.00%
Hepatotoxicity	+	0.5821	58.21%
skin sensitisation	-	0.7954	79.54%
Respiratory toxicity	+	0.7556	75.56%
Reproductive toxicity	+	0.9000	90.00%
Mitochondrial toxicity	+	0.8875	88.75%
Nephrotoxicity	-	0.6880	68.80%
Acute Oral Toxicity (c)	III	0.5948	59.48%
Estrogen receptor binding	+	0.6255	62.55%
Androgen receptor binding	-	0.7647	76.47%
Thyroid receptor binding	-	0.7404	74.04%
Glucocorticoid receptor binding	-	0.5909	59.09%
Aromatase binding	-	0.5969	59.69%
PPAR gamma	-	0.6003	60.03%
Honey bee toxicity	-	0.9586	95.86%
Biodegradation	-	0.6500	65.00%
Crustacea aquatic toxicity	+	0.5062	50.62%
Fish aquatic toxicity	-	0.7996	79.96%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	98.60%	96.09%
CHEMBL3137262	O60341	LSD1/CoREST complex	93.38%	97.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	93.20%	94.45%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	93.04%	91.11%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	91.72%	85.14%
CHEMBL2581	P07339	Cathepsin D	89.90%	98.95%
CHEMBL255	P29275	Adenosine A2b receptor	89.76%	98.59%
CHEMBL253	P34972	Cannabinoid CB2 receptor	86.47%	97.25%
CHEMBL5103	Q969S8	Histone deacetylase 10	84.55%	90.08%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	82.48%	99.23%
CHEMBL1293249	Q13887	Kruppel-like factor 5	82.17%	86.33%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	81.53%	95.56%
CHEMBL4208	P20618	Proteasome component C5	80.77%	90.00%
CHEMBL1994	P08235	Mineralocorticoid receptor	80.05%	100.00%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 5487927
• LOTUS: LTS0241288
• wikiData: Q105325561