Siderochelin C

Details

• Internal ID: 38040487-1dff-4b0d-80c1-aadeda092d51
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Alpha amino acids and derivatives
• IUPAC Name: (2S,4R)-4-ethyl-4-hydroxy-5-(3-hydroxypyridin-2-yl)-2,3-dihydropyrrole-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/h3-5,7,16,18H,2,6H2,1H3,(H2,13,17)/t7-,12+/m0/s1
• InChI Key: PUARYECATSVDEK-JVXZTZIISA-N
• Popularity: 2 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): 109.00 Ų
• XlogP: -0.10
• Atomic LogP (AlogP): -0.02
• H-Bond Acceptor: 5
• H-Bond Donor: 3
• Rotatable Bonds: 3

Synonyms

• 93973-61-6
• (2S,4R)-4-ethyl-4-hydroxy-5-(3-hydroxypyridin-2-yl)-2,3-dihydropyrrole-2-carboxamide
• 3,4-Dihydro-4-ethyl-4-hydroxy-5-(3-hydroxy-2-pyridyl)-2H-pyrrole-2-carboxamide
• 2H-Pyrrole-2-carboxamide, 4-ethyl-3,4-dihydro-4-hydroxy-5-(3-hydroxy-2-pyridinyl)-, (2S-trans)-

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9959	99.59%
Caco-2	-	0.7606	76.06%
Blood Brain Barrier	+	0.6000	60.00%
Human oral bioavailability	+	0.5429	54.29%
Subcellular localzation	Mitochondria	0.8186	81.86%
OATP2B1 inhibitior	-	0.8544	85.44%
OATP1B1 inhibitior	+	0.9620	96.20%
OATP1B3 inhibitior	+	0.9420	94.20%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	-	0.9500	95.00%
BSEP inhibitior	-	0.4797	47.97%
P-glycoprotein inhibitior	-	0.9606	96.06%
P-glycoprotein substrate	-	0.5812	58.12%
CYP3A4 substrate	+	0.5132	51.32%
CYP2C9 substrate	-	0.6117	61.17%
CYP2D6 substrate	-	0.8824	88.24%
CYP3A4 inhibition	-	0.8396	83.96%
CYP2C9 inhibition	-	0.8799	87.99%
CYP2C19 inhibition	-	0.7708	77.08%
CYP2D6 inhibition	-	0.9140	91.40%
CYP1A2 inhibition	-	0.7211	72.11%
CYP2C8 inhibition	-	0.6236	62.36%
CYP inhibitory promiscuity	-	0.7979	79.79%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.7600	76.00%
Carcinogenicity (trinary)	Non-required	0.6136	61.36%
Eye corrosion	-	0.9909	99.09%
Eye irritation	-	0.9026	90.26%
Skin irritation	-	0.7990	79.90%
Skin corrosion	-	0.9341	93.41%
Ames mutagenesis	-	0.6500	65.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6367	63.67%
Micronuclear	+	0.7300	73.00%
Hepatotoxicity	+	0.5420	54.20%
skin sensitisation	-	0.7767	77.67%
Respiratory toxicity	+	0.8444	84.44%
Reproductive toxicity	+	0.8667	86.67%
Mitochondrial toxicity	+	0.8000	80.00%
Nephrotoxicity	-	0.8525	85.25%
Acute Oral Toxicity (c)	III	0.6294	62.94%
Estrogen receptor binding	+	0.5704	57.04%
Androgen receptor binding	-	0.6646	66.46%
Thyroid receptor binding	-	0.6645	66.45%
Glucocorticoid receptor binding	+	0.5412	54.12%
Aromatase binding	-	0.6151	61.51%
PPAR gamma	-	0.4887	48.87%
Honey bee toxicity	-	0.9386	93.86%
Biodegradation	-	0.7250	72.50%
Crustacea aquatic toxicity	-	0.6100	61.00%
Fish aquatic toxicity	-	0.8813	88.13%

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	98.85%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	95.79%	91.11%
CHEMBL2581	P07339	Cathepsin D	91.84%	98.95%
CHEMBL3137262	O60341	LSD1/CoREST complex	88.94%	97.09%
CHEMBL218	P21554	Cannabinoid CB1 receptor	88.76%	96.61%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	86.60%	85.14%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	85.79%	94.45%
CHEMBL255	P29275	Adenosine A2b receptor	84.56%	98.59%
CHEMBL2094127	P06493	Cyclin-dependent kinase 1/cyclin B	83.35%	96.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	82.72%	86.33%
CHEMBL1806	P11388	DNA topoisomerase II alpha	82.61%	89.00%
CHEMBL2335	P42785	Lysosomal Pro-X carboxypeptidase	80.11%	100.00%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 146793
• LOTUS: LTS0162332
• wikiData: Q105215000