2-[3-[(3S)-1,4-dioxo-2,3,6,7-tetrahydropyrrolo[1,2-a]pyrazin-3-yl]propyl]guanidine

Details

• Internal ID: 254f7bf9-f1e0-4d65-9e65-b9ba7337d3e4
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Alpha amino acids and derivatives
• IUPAC Name: 2-[3-[(3S)-1,4-dioxo-2,3,6,7-tetrahydropyrrolo[1,2-a]pyrazin-3-yl]propyl]guanidine
• InChI: InChI=1S/C11H17N5O2/c12-11(13)14-5-1-3-7-10(18)16-6-2-4-8(16)9(17)15-7/h4,7H,1-3,5-6H2,(H,15,17)(H4,12,13,14)/t7-/m0/s1
• InChI Key: KQLMVYXKQNFMFR-ZETCQYMHSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₁H₁₇N₅O₂
• Molecular Weight: 251.29 g/mol
• Exact Mass: 251.13822480 g/mol
• Topological Polar Surface Area (TPSA): 114.00 Ų
• XlogP: -1.30
• Atomic LogP (AlogP): -1.35
• H-Bond Acceptor: 3
• H-Bond Donor: 3
• Rotatable Bonds: 4

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9762	97.62%
Caco-2	-	0.5217	52.17%
Blood Brain Barrier	+	0.5500	55.00%
Human oral bioavailability	+	0.7000	70.00%
Subcellular localzation	Mitochondria	0.6645	66.45%
OATP2B1 inhibitior	-	0.8584	85.84%
OATP1B1 inhibitior	+	0.9255	92.55%
OATP1B3 inhibitior	+	0.9422	94.22%
MATE1 inhibitior	-	0.6600	66.00%
OCT2 inhibitior	-	0.5250	52.50%
BSEP inhibitior	-	0.8975	89.75%
P-glycoprotein inhibitior	-	0.9402	94.02%
P-glycoprotein substrate	+	0.6204	62.04%
CYP3A4 substrate	-	0.5430	54.30%
CYP2C9 substrate	-	0.8129	81.29%
CYP2D6 substrate	-	0.8461	84.61%
CYP3A4 inhibition	-	0.7742	77.42%
CYP2C9 inhibition	-	0.8176	81.76%
CYP2C19 inhibition	-	0.7735	77.35%
CYP2D6 inhibition	-	0.8698	86.98%
CYP1A2 inhibition	-	0.7147	71.47%
CYP2C8 inhibition	-	0.8823	88.23%
CYP inhibitory promiscuity	-	0.9318	93.18%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9400	94.00%
Carcinogenicity (trinary)	Non-required	0.5633	56.33%
Eye corrosion	-	0.9834	98.34%
Eye irritation	-	0.9087	90.87%
Skin irritation	-	0.7455	74.55%
Skin corrosion	-	0.9064	90.64%
Ames mutagenesis	+	0.5400	54.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6357	63.57%
Micronuclear	+	0.7700	77.00%
Hepatotoxicity	+	0.5500	55.00%
skin sensitisation	-	0.8508	85.08%
Respiratory toxicity	+	0.8333	83.33%
Reproductive toxicity	+	0.8778	87.78%
Mitochondrial toxicity	+	0.9000	90.00%
Nephrotoxicity	+	0.5000	50.00%
Acute Oral Toxicity (c)	III	0.5321	53.21%
Estrogen receptor binding	-	0.5054	50.54%
Androgen receptor binding	-	0.5982	59.82%
Thyroid receptor binding	-	0.5063	50.63%
Glucocorticoid receptor binding	-	0.5065	50.65%
Aromatase binding	-	0.5542	55.42%
PPAR gamma	+	0.6205	62.05%
Honey bee toxicity	-	0.9187	91.87%
Biodegradation	-	0.7500	75.00%
Crustacea aquatic toxicity	-	0.6400	64.00%
Fish aquatic toxicity	-	0.8164	81.64%

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	98.29%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	96.87%	91.11%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	94.11%	94.45%
CHEMBL3137262	O60341	LSD1/CoREST complex	91.45%	97.09%
CHEMBL2581	P07339	Cathepsin D	90.30%	98.95%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	87.67%	90.71%
CHEMBL1978	P11511	Cytochrome P450 19A1	87.03%	91.76%
CHEMBL5608	Q16288	NT-3 growth factor receptor	85.60%	95.89%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	84.94%	95.56%
CHEMBL253	P34972	Cannabinoid CB2 receptor	83.70%	97.25%
CHEMBL1907600	Q00535	Cyclin-dependent kinase 5/CDK5 activator 1	83.14%	93.03%
CHEMBL3384	Q16512	Protein kinase N1	81.09%	80.71%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 102188772
• LOTUS: LTS0163255
• wikiData: Q105144606