Cyclo(6,7-en-Pro-L-Phe)

Details

• Internal ID: 6679f60f-16e5-41eb-b5f6-46afd51ea3a5
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Alpha amino acids and derivatives
• IUPAC Name: (3S)-3-benzyl-2,3,6,7-tetrahydropyrrolo[1,2-a]pyrazine-1,4-dione
• InChI: InChI=1S/C14H14N2O2/c17-13-12-7-4-8-16(12)14(18)11(15-13)9-10-5-2-1-3-6-10/h1-3,5-7,11H,4,8-9H2,(H,15,17)/t11-/m0/s1
• InChI Key: KBPUGNXNHVLBIY-NSHDSACASA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₄H₁₄N₂O₂
• Molecular Weight: 242.27 g/mol
• Exact Mass: 242.105527694 g/mol
• Topological Polar Surface Area (TPSA): 49.40 Ų
• XlogP: 1.50
• Atomic LogP (AlogP): 0.84
• H-Bond Acceptor: 2
• H-Bond Donor: 1
• Rotatable Bonds: 2

Synonyms

• CHEMBL518299
• SCHEMBL6248996
• InChI=1/C14H14N2O2/c17-13-12-7-4-8-16(12)14(18)11(15-13)9-10-5-2-1-3-6-10/h1-3,5-7,11H,4,8-9H2,(H,15,17)/t11-/m0/s

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9899	98.99%
Caco-2	+	0.8400	84.00%
Blood Brain Barrier	+	0.8500	85.00%
Human oral bioavailability	+	0.6857	68.57%
Subcellular localzation	Mitochondria	0.8530	85.30%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9485	94.85%
OATP1B3 inhibitior	+	0.9408	94.08%
MATE1 inhibitior	-	0.9000	90.00%
OCT2 inhibitior	+	0.5465	54.65%
BSEP inhibitior	-	0.5668	56.68%
P-glycoprotein inhibitior	-	0.9595	95.95%
P-glycoprotein substrate	-	0.6322	63.22%
CYP3A4 substrate	-	0.5664	56.64%
CYP2C9 substrate	-	0.7953	79.53%
CYP2D6 substrate	-	0.8509	85.09%
CYP3A4 inhibition	+	0.6154	61.54%
CYP2C9 inhibition	-	0.6459	64.59%
CYP2C19 inhibition	+	0.5566	55.66%
CYP2D6 inhibition	-	0.8651	86.51%
CYP1A2 inhibition	-	0.6612	66.12%
CYP2C8 inhibition	-	0.8288	82.88%
CYP inhibitory promiscuity	+	0.7560	75.60%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9700	97.00%
Carcinogenicity (trinary)	Non-required	0.6044	60.44%
Eye corrosion	-	0.9850	98.50%
Eye irritation	-	0.9931	99.31%
Skin irritation	-	0.7760	77.60%
Skin corrosion	-	0.9226	92.26%
Ames mutagenesis	+	0.5500	55.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4229	42.29%
Micronuclear	+	0.6800	68.00%
Hepatotoxicity	+	0.5750	57.50%
skin sensitisation	-	0.8816	88.16%
Respiratory toxicity	+	0.8778	87.78%
Reproductive toxicity	+	0.9000	90.00%
Mitochondrial toxicity	+	0.9250	92.50%
Nephrotoxicity	-	0.5932	59.32%
Acute Oral Toxicity (c)	III	0.5203	52.03%
Estrogen receptor binding	-	0.6046	60.46%
Androgen receptor binding	+	0.6078	60.78%
Thyroid receptor binding	-	0.7652	76.52%
Glucocorticoid receptor binding	-	0.5769	57.69%
Aromatase binding	+	0.6453	64.53%
PPAR gamma	-	0.5958	59.58%
Honey bee toxicity	-	0.8736	87.36%
Biodegradation	-	0.7000	70.00%
Crustacea aquatic toxicity	+	0.5500	55.00%
Fish aquatic toxicity	-	0.4118	41.18%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	97.68%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	93.50%	96.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	91.38%	95.56%
CHEMBL221	P23219	Cyclooxygenase-1	90.67%	90.17%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	86.56%	94.45%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	85.31%	91.11%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	84.48%	85.14%
CHEMBL1978	P11511	Cytochrome P450 19A1	84.32%	91.76%
CHEMBL2693	Q9UIQ6	Cystinyl aminopeptidase	84.17%	97.64%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	82.50%	93.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	81.55%	86.33%
CHEMBL3137262	O60341	LSD1/CoREST complex	80.51%	97.09%
CHEMBL5608	Q16288	NT-3 growth factor receptor	80.42%	95.89%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 11694412
• LOTUS: LTS0032142
• wikiData: Q75059960