Prolinimine A

Details

• Internal ID: e183891c-0605-4873-930b-48ed0d0b473b
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Alpha amino acids and derivatives > Alpha amino acid esters
• IUPAC Name: methyl (2S)-1-[[5-(hydroxymethyl)furan-2-yl]methylideneamino]pyrrolidine-2-carboxylate
• InChI: InChI=1S/C12H16N2O4/c1-17-12(16)11-3-2-6-14(11)13-7-9-4-5-10(8-15)18-9/h4-5,7,11,15H,2-3,6,8H2,1H3/t11-/m0/s1
• InChI Key: MAZAKMAWBQLBII-NSHDSACASA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₂H₁₆N₂O₄
• Molecular Weight: 252.27 g/mol
• Exact Mass: 252.11100700 g/mol
• Topological Polar Surface Area (TPSA): 75.30 Ų
• XlogP: 1.10
• Atomic LogP (AlogP): 0.74
• H-Bond Acceptor: 6
• H-Bond Donor: 1
• Rotatable Bonds: 4

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.6603	66.03%
Caco-2	+	0.6050	60.50%
Blood Brain Barrier	+	0.9000	90.00%
Human oral bioavailability	+	0.5429	54.29%
Subcellular localzation	Mitochondria	0.6841	68.41%
OATP2B1 inhibitior	-	0.8581	85.81%
OATP1B1 inhibitior	+	0.9034	90.34%
OATP1B3 inhibitior	+	0.9399	93.99%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	+	0.5250	52.50%
BSEP inhibitior	-	0.7264	72.64%
P-glycoprotein inhibitior	-	0.9668	96.68%
P-glycoprotein substrate	-	0.6447	64.47%
CYP3A4 substrate	+	0.5358	53.58%
CYP2C9 substrate	-	0.8021	80.21%
CYP2D6 substrate	-	0.8312	83.12%
CYP3A4 inhibition	-	0.9230	92.30%
CYP2C9 inhibition	-	0.8282	82.82%
CYP2C19 inhibition	-	0.7089	70.89%
CYP2D6 inhibition	-	0.8827	88.27%
CYP1A2 inhibition	-	0.6895	68.95%
CYP2C8 inhibition	-	0.8390	83.90%
CYP inhibitory promiscuity	-	0.9394	93.94%
UGT catelyzed	-	0.5000	50.00%
Carcinogenicity (binary)	-	0.7300	73.00%
Carcinogenicity (trinary)	Non-required	0.5085	50.85%
Eye corrosion	-	0.9744	97.44%
Eye irritation	-	0.9295	92.95%
Skin irritation	-	0.7777	77.77%
Skin corrosion	-	0.8999	89.99%
Ames mutagenesis	+	0.5030	50.30%
Human Ether-a-go-go-Related Gene inhibition	-	0.3808	38.08%
Micronuclear	+	0.7400	74.00%
Hepatotoxicity	+	0.6860	68.60%
skin sensitisation	-	0.8455	84.55%
Respiratory toxicity	+	0.7444	74.44%
Reproductive toxicity	+	0.7000	70.00%
Mitochondrial toxicity	+	0.7625	76.25%
Nephrotoxicity	-	0.6208	62.08%
Acute Oral Toxicity (c)	III	0.6423	64.23%
Estrogen receptor binding	+	0.7856	78.56%
Androgen receptor binding	-	0.5679	56.79%
Thyroid receptor binding	-	0.6349	63.49%
Glucocorticoid receptor binding	+	0.7005	70.05%
Aromatase binding	+	0.6475	64.75%
PPAR gamma	+	0.5663	56.63%
Honey bee toxicity	-	0.8955	89.55%
Biodegradation	-	0.8250	82.50%
Crustacea aquatic toxicity	-	0.5200	52.00%
Fish aquatic toxicity	-	0.8332	83.32%

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	94.95%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	94.27%	91.11%
CHEMBL2581	P07339	Cathepsin D	93.03%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	89.44%	95.56%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	85.84%	94.45%
CHEMBL5608	Q16288	NT-3 growth factor receptor	85.41%	95.89%
CHEMBL340	P08684	Cytochrome P450 3A4	83.50%	91.19%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	82.37%	94.33%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	82.23%	95.50%
CHEMBL4208	P20618	Proteasome component C5	81.91%	90.00%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	81.14%	96.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	81.11%	86.33%
CHEMBL3137262	O60341	LSD1/CoREST complex	80.66%	97.09%
CHEMBL5028	O14672	ADAM10	80.23%	97.50%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 139591118
• LOTUS: LTS0269783
• wikiData: Q105160585