(2S,4E)-4-[2-[(2S)-2-carboxypyrrolidin-1-yl]ethylidene]-2,3-dihydro-1H-pyridine-2,6-dicarboxylic acid

Details

• Internal ID: 880d29d9-ca82-4b1c-a0e9-53f05e5e61f2
• 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,4E)-4-[2-[(2S)-2-carboxypyrrolidin-1-yl]ethylidene]-2,3-dihydro-1H-pyridine-2,6-dicarboxylic acid
• InChI: InChI=1S/C14H18N2O6/c17-12(18)9-6-8(7-10(15-9)13(19)20)3-5-16-4-1-2-11(16)14(21)22/h3,6,10-11,15H,1-2,4-5,7H2,(H,17,18)(H,19,20)(H,21,22)/b8-3-/t10-,11-/m0/s1
• InChI Key: SOKRTWSMFOUWEI-FNYDHOEFSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₄H₁₈N₂O₆
• Molecular Weight: 310.30 g/mol
• Exact Mass: 310.11648630 g/mol
• Topological Polar Surface Area (TPSA): 127.00 Ų
• XlogP: -1.90
• Atomic LogP (AlogP): -0.12
• H-Bond Acceptor: 5
• H-Bond Donor: 4
• Rotatable Bonds: 5

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	-	0.5678	56.78%
Caco-2	-	0.8370	83.70%
Blood Brain Barrier	-	0.6000	60.00%
Human oral bioavailability	+	0.6571	65.71%
Subcellular localzation	Mitochondria	0.8317	83.17%
OATP2B1 inhibitior	-	0.8579	85.79%
OATP1B1 inhibitior	+	0.8853	88.53%
OATP1B3 inhibitior	+	0.9414	94.14%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	-	0.8500	85.00%
BSEP inhibitior	-	0.9081	90.81%
P-glycoprotein inhibitior	-	0.9619	96.19%
P-glycoprotein substrate	-	0.5461	54.61%
CYP3A4 substrate	-	0.5443	54.43%
CYP2C9 substrate	-	0.7984	79.84%
CYP2D6 substrate	-	0.7926	79.26%
CYP3A4 inhibition	-	0.9856	98.56%
CYP2C9 inhibition	-	0.9045	90.45%
CYP2C19 inhibition	-	0.8932	89.32%
CYP2D6 inhibition	-	0.9607	96.07%
CYP1A2 inhibition	-	0.7686	76.86%
CYP2C8 inhibition	-	0.8363	83.63%
CYP inhibitory promiscuity	-	0.9917	99.17%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9500	95.00%
Carcinogenicity (trinary)	Non-required	0.6278	62.78%
Eye corrosion	-	0.9749	97.49%
Eye irritation	-	0.9131	91.31%
Skin irritation	-	0.6552	65.52%
Skin corrosion	-	0.9001	90.01%
Ames mutagenesis	-	0.7300	73.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5603	56.03%
Micronuclear	+	0.6400	64.00%
Hepatotoxicity	+	0.5075	50.75%
skin sensitisation	-	0.8692	86.92%
Respiratory toxicity	+	0.8000	80.00%
Reproductive toxicity	+	0.7444	74.44%
Mitochondrial toxicity	+	0.8625	86.25%
Nephrotoxicity	-	0.8051	80.51%
Acute Oral Toxicity (c)	III	0.6091	60.91%
Estrogen receptor binding	-	0.7049	70.49%
Androgen receptor binding	-	0.5696	56.96%
Thyroid receptor binding	-	0.7389	73.89%
Glucocorticoid receptor binding	-	0.5000	50.00%
Aromatase binding	-	0.5989	59.89%
PPAR gamma	-	0.6511	65.11%
Honey bee toxicity	-	0.9301	93.01%
Biodegradation	-	0.7000	70.00%
Crustacea aquatic toxicity	-	0.6800	68.00%
Fish aquatic toxicity	+	0.7676	76.76%

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	96.85%	83.82%
CHEMBL2581	P07339	Cathepsin D	94.37%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	91.88%	96.09%
CHEMBL3137262	O60341	LSD1/CoREST complex	88.19%	97.09%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	87.73%	93.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	86.71%	95.56%
CHEMBL5608	Q16288	NT-3 growth factor receptor	84.24%	95.89%
CHEMBL2781	P19634	Sodium/hydrogen exchanger 1	82.54%	90.24%
CHEMBL253	P34972	Cannabinoid CB2 receptor	81.82%	97.25%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	81.13%	99.23%
CHEMBL3351	Q13085	Acetyl-CoA carboxylase 1	80.57%	93.04%

Plants that contains it

• Selenicereus ocamponis

Cross-Links

• PubChem: 162963566
• LOTUS: LTS0063133
• wikiData: Q105257004