Npc9444

Details

• Internal ID: 8e321c3d-5fba-4ac1-8be6-5974521f0208
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Oligopeptides
• IUPAC Name: 2-[[2-[[2-[(2-aminoacetyl)amino]acetyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid
• InChI: InChI=1S/C19H29N7O6/c20-9-15(28)24-10-16(29)25-14(8-11-3-5-12(27)6-4-11)17(30)26-13(18(31)32)2-1-7-23-19(21)22/h3-6,13-14,27H,1-2,7-10,20H2,(H,24,28)(H,25,29)(H,26,30)(H,31,32)(H4,21,22,23)
• InChI Key: FJPHHBGPPJXISY-UHFFFAOYSA-N
• Popularity: 30 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₉H₂₉N₇O₆
• Molecular Weight: 451.50 g/mol
• Exact Mass: 451.21793167 g/mol
• Topological Polar Surface Area (TPSA): 235.00 Ų
• XlogP: -4.50
• Atomic LogP (AlogP): -2.88
• H-Bond Acceptor: 7
• H-Bond Donor: 8
• Rotatable Bonds: 13

Synonyms

• Npc9444
• Papain Inhibitor
• 2-[[2-[[2-[(2-aminoacetyl)amino]acetyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid
• Glycylglycyl-L-tyrosyl-L-arginine
• Papain Inhibitor?
• orb654731
• SCHEMBL21481072
• Gly-Gly-Tyr-Arg, >=97% (HPLC)

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.7721	77.21%
Caco-2	-	0.9156	91.56%
Blood Brain Barrier	-	0.5000	50.00%
Human oral bioavailability	-	0.8000	80.00%
Subcellular localzation	Mitochondria	0.8552	85.52%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8942	89.42%
OATP1B3 inhibitior	+	0.9478	94.78%
MATE1 inhibitior	-	0.7200	72.00%
OCT2 inhibitior	-	0.7000	70.00%
BSEP inhibitior	-	0.5668	56.68%
P-glycoprotein inhibitior	-	0.5240	52.40%
P-glycoprotein substrate	+	0.5844	58.44%
CYP3A4 substrate	+	0.5776	57.76%
CYP2C9 substrate	-	0.6189	61.89%
CYP2D6 substrate	-	0.7773	77.73%
CYP3A4 inhibition	-	0.9230	92.30%
CYP2C9 inhibition	-	0.9193	91.93%
CYP2C19 inhibition	-	0.8676	86.76%
CYP2D6 inhibition	-	0.9131	91.31%
CYP1A2 inhibition	-	0.8501	85.01%
CYP2C8 inhibition	+	0.4496	44.96%
CYP inhibitory promiscuity	-	0.9867	98.67%
UGT catelyzed	-	0.5000	50.00%
Carcinogenicity (binary)	-	0.8200	82.00%
Carcinogenicity (trinary)	Non-required	0.6594	65.94%
Eye corrosion	-	0.9911	99.11%
Eye irritation	-	0.9708	97.08%
Skin irritation	-	0.7644	76.44%
Skin corrosion	-	0.9335	93.35%
Ames mutagenesis	-	0.6400	64.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4166	41.66%
Micronuclear	+	0.5900	59.00%
Hepatotoxicity	-	0.6698	66.98%
skin sensitisation	-	0.8671	86.71%
Respiratory toxicity	+	0.6667	66.67%
Reproductive toxicity	+	0.7697	76.97%
Mitochondrial toxicity	+	0.6250	62.50%
Nephrotoxicity	-	0.7294	72.94%
Acute Oral Toxicity (c)	III	0.6379	63.79%
Estrogen receptor binding	-	0.5245	52.45%
Androgen receptor binding	+	0.6302	63.02%
Thyroid receptor binding	-	0.6040	60.40%
Glucocorticoid receptor binding	-	0.4667	46.67%
Aromatase binding	+	0.5321	53.21%
PPAR gamma	+	0.5702	57.02%
Honey bee toxicity	-	0.8811	88.11%
Biodegradation	-	0.7750	77.50%
Crustacea aquatic toxicity	-	0.7300	73.00%
Fish aquatic toxicity	-	0.5979	59.79%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	99.26%	98.95%
CHEMBL1255126	O15151	Protein Mdm4	98.06%	90.20%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	97.95%	91.11%
CHEMBL3060	Q9Y345	Glycine transporter 2	97.80%	99.17%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	96.33%	94.45%
CHEMBL3837	P07711	Cathepsin L	95.83%	96.61%
CHEMBL1907594	P30926	Neuronal acetylcholine receptor; alpha3/beta4	95.41%	97.23%
CHEMBL236	P41143	Delta opioid receptor	95.35%	99.35%
CHEMBL5701	Q9H2K8	Serine/threonine-protein kinase TAO3	95.32%	96.67%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	93.95%	96.09%
CHEMBL5261	Q7L7X3	Serine/threonine-protein kinase TAO1	93.91%	89.33%
CHEMBL2514	O95665	Neurotensin receptor 2	93.63%	100.00%
CHEMBL1907591	P30926	Neuronal acetylcholine receptor; alpha4/beta4	92.69%	100.00%
CHEMBL4101	P17612	cAMP-dependent protein kinase alpha-catalytic subunit	92.09%	82.86%
CHEMBL4777	P25929	Neuropeptide Y receptor type 1	91.56%	96.67%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	90.49%	90.71%
CHEMBL2107	P61073	C-X-C chemokine receptor type 4	90.14%	93.10%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	89.65%	97.21%
CHEMBL3976	Q9UHL4	Dipeptidyl peptidase II	88.75%	92.29%
CHEMBL2535	P11166	Glucose transporter	87.93%	98.75%
CHEMBL4040	P28482	MAP kinase ERK2	87.87%	83.82%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	87.74%	95.50%
CHEMBL3359	P21462	Formyl peptide receptor 1	87.52%	93.56%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	87.51%	96.00%
CHEMBL3891	P07384	Calpain 1	86.60%	93.04%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	85.62%	93.00%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	85.39%	95.89%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	85.20%	96.95%
CHEMBL4296013	Q5VWK5	Interleukin-23 receptor	84.74%	88.00%
CHEMBL245	P20309	Muscarinic acetylcholine receptor M3	84.33%	97.53%
CHEMBL4608	P33032	Melanocortin receptor 5	82.80%	97.00%
CHEMBL3286	P00749	Urokinase-type plasminogen activator	82.22%	97.88%
CHEMBL5939	Q9NZ08	Endoplasmic reticulum aminopeptidase 1	80.99%	100.00%

Plants that contains it

• Pseudocydonia sinensis

Cross-Links

• PubChem: 3705436
• NPASS: NPC9444