N''-{3-[(2S,5S)-5-Benzyl-3,6-dioxopiperazin-2-yl]propyl}guanidine

Details

• Internal ID: 2ed13fc2-9503-4966-ba2b-5b1a3c7ccce1
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Alpha amino acids and derivatives
• IUPAC Name: 2-[3-[(2S,5S)-5-benzyl-3,6-dioxopiperazin-2-yl]propyl]guanidine
• InChI: InChI=1S/C15H21N5O2/c16-15(17)18-8-4-7-11-13(21)20-12(14(22)19-11)9-10-5-2-1-3-6-10/h1-3,5-6,11-12H,4,7-9H2,(H,19,22)(H,20,21)(H4,16,17,18)/t11-,12-/m0/s1
• InChI Key: CAKBEMYCCHKGSU-RYUDHWBXSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₁N₅O₂
• Molecular Weight: 303.36 g/mol
• Exact Mass: 303.16952493 g/mol
• Topological Polar Surface Area (TPSA): 123.00 Ų
• XlogP: -0.10
• Atomic LogP (AlogP): -0.73
• H-Bond Acceptor: 3
• H-Bond Donor: 4
• Rotatable Bonds: 6

Synonyms

• DTXSID60579823
• N''-{3-[(2S,5S)-5-Benzyl-3,6-dioxopiperazin-2-yl]propyl}guanidine

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9319	93.19%
Caco-2	-	0.6261	62.61%
Blood Brain Barrier	+	0.5750	57.50%
Human oral bioavailability	+	0.7714	77.14%
Subcellular localzation	Mitochondria	0.6896	68.96%
OATP2B1 inhibitior	-	0.8602	86.02%
OATP1B1 inhibitior	+	0.9157	91.57%
OATP1B3 inhibitior	+	0.9481	94.81%
MATE1 inhibitior	-	0.5200	52.00%
OCT2 inhibitior	-	0.7067	70.67%
BSEP inhibitior	-	0.5500	55.00%
P-glycoprotein inhibitior	-	0.7344	73.44%
P-glycoprotein substrate	-	0.5569	55.69%
CYP3A4 substrate	-	0.5682	56.82%
CYP2C9 substrate	-	0.6092	60.92%
CYP2D6 substrate	-	0.7774	77.74%
CYP3A4 inhibition	-	0.9264	92.64%
CYP2C9 inhibition	-	0.9013	90.13%
CYP2C19 inhibition	-	0.8681	86.81%
CYP2D6 inhibition	-	0.9111	91.11%
CYP1A2 inhibition	-	0.8940	89.40%
CYP2C8 inhibition	-	0.6458	64.58%
CYP inhibitory promiscuity	-	0.9888	98.88%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.8300	83.00%
Carcinogenicity (trinary)	Non-required	0.6565	65.65%
Eye corrosion	-	0.9893	98.93%
Eye irritation	-	0.9955	99.55%
Skin irritation	-	0.7629	76.29%
Skin corrosion	-	0.9227	92.27%
Ames mutagenesis	-	0.5628	56.28%
Human Ether-a-go-go-Related Gene inhibition	+	0.6986	69.86%
Micronuclear	+	0.7500	75.00%
Hepatotoxicity	+	0.5302	53.02%
skin sensitisation	-	0.8671	86.71%
Respiratory toxicity	+	0.7444	74.44%
Reproductive toxicity	+	0.9222	92.22%
Mitochondrial toxicity	+	0.8125	81.25%
Nephrotoxicity	+	0.5210	52.10%
Acute Oral Toxicity (c)	III	0.6213	62.13%
Estrogen receptor binding	+	0.5842	58.42%
Androgen receptor binding	-	0.6357	63.57%
Thyroid receptor binding	-	0.7104	71.04%
Glucocorticoid receptor binding	+	0.5711	57.11%
Aromatase binding	+	0.7024	70.24%
PPAR gamma	-	0.4914	49.14%
Honey bee toxicity	-	0.9534	95.34%
Biodegradation	-	0.7250	72.50%
Crustacea aquatic toxicity	-	0.6200	62.00%
Fish aquatic toxicity	-	0.9366	93.66%

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	97.76%	83.82%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.33%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	96.25%	91.11%
CHEMBL2581	P07339	Cathepsin D	94.78%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	91.92%	95.56%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	89.30%	94.45%
CHEMBL2693	Q9UIQ6	Cystinyl aminopeptidase	89.02%	97.64%
CHEMBL2327	P21452	Neurokinin 2 receptor	86.83%	98.89%
CHEMBL1293249	Q13887	Kruppel-like factor 5	82.19%	86.33%
CHEMBL3060	Q9Y345	Glycine transporter 2	80.80%	99.17%
CHEMBL3137262	O60341	LSD1/CoREST complex	80.66%	97.09%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	80.55%	95.50%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 15934088
• LOTUS: LTS0011407
• wikiData: Q82470454