Prolinimine B

Details

• Internal ID: 740f5572-145b-4b22-98cf-8dc006938988
• 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-[[(2S)-2-methoxycarbonylpyrrolidin-1-yl]iminomethyl]furan-2-yl]methylideneamino]pyrrolidine-2-carboxylate
• InChI: InChI=1S/C18H24N4O5/c1-25-17(23)15-5-3-9-21(15)19-11-13-7-8-14(27-13)12-20-22-10-4-6-16(22)18(24)26-2/h7-8,11-12,15-16H,3-6,9-10H2,1-2H3/t15-,16-/m0/s1
• InChI Key: UGDVJHRKTPXUHM-HOTGVXAUSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₈H₂₄N₄O₅
• Molecular Weight: 376.40 g/mol
• Exact Mass: 376.17466988 g/mol
• Topological Polar Surface Area (TPSA): 96.90 Ų
• XlogP: 2.90
• Atomic LogP (AlogP): 1.22
• H-Bond Acceptor: 9
• H-Bond Donor: 0
• Rotatable Bonds: 6

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.7244	72.44%
Caco-2	+	0.6249	62.49%
Blood Brain Barrier	+	0.7250	72.50%
Human oral bioavailability	+	0.6857	68.57%
Subcellular localzation	Mitochondria	0.7393	73.93%
OATP2B1 inhibitior	-	0.8580	85.80%
OATP1B1 inhibitior	+	0.9349	93.49%
OATP1B3 inhibitior	+	0.9373	93.73%
MATE1 inhibitior	-	0.8800	88.00%
OCT2 inhibitior	-	0.6098	60.98%
BSEP inhibitior	-	0.6223	62.23%
P-glycoprotein inhibitior	+	0.6033	60.33%
P-glycoprotein substrate	-	0.7826	78.26%
CYP3A4 substrate	+	0.5173	51.73%
CYP2C9 substrate	-	0.8027	80.27%
CYP2D6 substrate	-	0.8345	83.45%
CYP3A4 inhibition	-	0.7956	79.56%
CYP2C9 inhibition	-	0.8123	81.23%
CYP2C19 inhibition	-	0.7239	72.39%
CYP2D6 inhibition	-	0.8774	87.74%
CYP1A2 inhibition	-	0.6524	65.24%
CYP2C8 inhibition	-	0.8918	89.18%
CYP inhibitory promiscuity	-	0.9441	94.41%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.7000	70.00%
Carcinogenicity (trinary)	Non-required	0.5305	53.05%
Eye corrosion	-	0.9687	96.87%
Eye irritation	-	0.9400	94.00%
Skin irritation	-	0.7779	77.79%
Skin corrosion	-	0.9242	92.42%
Ames mutagenesis	+	0.5200	52.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7856	78.56%
Micronuclear	+	0.7400	74.00%
Hepatotoxicity	+	0.7534	75.34%
skin sensitisation	-	0.8644	86.44%
Respiratory toxicity	+	0.7667	76.67%
Reproductive toxicity	+	0.5444	54.44%
Mitochondrial toxicity	+	0.7250	72.50%
Nephrotoxicity	+	0.4753	47.53%
Acute Oral Toxicity (c)	III	0.5839	58.39%
Estrogen receptor binding	+	0.6851	68.51%
Androgen receptor binding	+	0.6374	63.74%
Thyroid receptor binding	-	0.5837	58.37%
Glucocorticoid receptor binding	-	0.5505	55.05%
Aromatase binding	+	0.5816	58.16%
PPAR gamma	-	0.6337	63.37%
Honey bee toxicity	-	0.8992	89.92%
Biodegradation	-	0.8250	82.50%
Crustacea aquatic toxicity	+	0.5900	59.00%
Fish aquatic toxicity	+	0.7297	72.97%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	93.23%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	91.55%	96.09%
CHEMBL2581	P07339	Cathepsin D	90.18%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	89.83%	95.56%
CHEMBL340	P08684	Cytochrome P450 3A4	85.00%	91.19%
CHEMBL5608	Q16288	NT-3 growth factor receptor	84.32%	95.89%
CHEMBL1293249	Q13887	Kruppel-like factor 5	82.70%	86.33%
CHEMBL4208	P20618	Proteasome component C5	81.57%	90.00%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 139591119
• LOTUS: LTS0265432
• wikiData: Q105272276