Nptx-801E

Details

• Internal ID: 8df6c75e-dd7e-40f1-91aa-338cd904ce79
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Alpha amino acids and derivatives > Asparagine and derivatives
• IUPAC Name: (2S)-N-[5-[3-[3-[3-[4-[3-(4-aminobutylamino)propanoylamino]butylamino]propanoylamino]propylamino]propanoylamino]pentyl]-2-[[2-(4-hydroxy-1H-indol-3-yl)acetyl]amino]butanediamide
• InChI: InChI=1S/C39H67N11O7/c40-15-2-5-16-42-23-12-35(54)46-20-7-6-17-43-24-13-36(55)47-22-9-18-44-25-14-34(53)45-19-3-1-4-21-48-39(57)31(27-33(41)52)50-37(56)26-29-28-49-30-10-8-11-32(51)38(29)30/h8,10-11,28,31,42-44,49,51H,1-7,9,12-27,40H2,(H2,41,52)(H,45,53)(H,46,54)(H,47,55)(H,48,57)(H,50,56)/t31-/m0/s1
• InChI Key: FCDDOXZNNGKUHJ-HKBQPEDESA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₃₉H₆₇N₁₁O₇
• Molecular Weight: 802.00 g/mol
• Exact Mass: 801.52249352 g/mol
• Topological Polar Surface Area (TPSA): 287.00 Ų
• XlogP: -2.50
• Atomic LogP (AlogP): -0.74
• H-Bond Acceptor: 11
• H-Bond Donor: 12
• Rotatable Bonds: 34

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9483	94.83%
Caco-2	-	0.8651	86.51%
Blood Brain Barrier	+	0.5500	55.00%
Human oral bioavailability	-	0.6000	60.00%
Subcellular localzation	Mitochondria	0.4385	43.85%
OATP2B1 inhibitior	-	0.8571	85.71%
OATP1B1 inhibitior	+	0.8927	89.27%
OATP1B3 inhibitior	+	0.9466	94.66%
MATE1 inhibitior	-	0.8809	88.09%
OCT2 inhibitior	-	0.8500	85.00%
BSEP inhibitior	+	0.8662	86.62%
P-glycoprotein inhibitior	+	0.7387	73.87%
P-glycoprotein substrate	+	0.7979	79.79%
CYP3A4 substrate	+	0.6481	64.81%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.7281	72.81%
CYP3A4 inhibition	-	0.9840	98.40%
CYP2C9 inhibition	-	0.9002	90.02%
CYP2C19 inhibition	-	0.8897	88.97%
CYP2D6 inhibition	-	0.9040	90.40%
CYP1A2 inhibition	-	0.8868	88.68%
CYP2C8 inhibition	+	0.5138	51.38%
CYP inhibitory promiscuity	-	0.9101	91.01%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.9300	93.00%
Carcinogenicity (trinary)	Non-required	0.6937	69.37%
Eye corrosion	-	0.9898	98.98%
Eye irritation	-	0.9045	90.45%
Skin irritation	-	0.7824	78.24%
Skin corrosion	-	0.9366	93.66%
Ames mutagenesis	+	0.5300	53.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5508	55.08%
Micronuclear	+	0.7200	72.00%
Hepatotoxicity	-	0.6842	68.42%
skin sensitisation	-	0.8916	89.16%
Respiratory toxicity	+	0.7778	77.78%
Reproductive toxicity	+	0.8929	89.29%
Mitochondrial toxicity	+	0.8125	81.25%
Nephrotoxicity	-	0.7835	78.35%
Acute Oral Toxicity (c)	III	0.6397	63.97%
Estrogen receptor binding	+	0.7585	75.85%
Androgen receptor binding	+	0.5575	55.75%
Thyroid receptor binding	+	0.5200	52.00%
Glucocorticoid receptor binding	+	0.5839	58.39%
Aromatase binding	+	0.6512	65.12%
PPAR gamma	+	0.6935	69.35%
Honey bee toxicity	-	0.8368	83.68%
Biodegradation	-	0.6750	67.50%
Crustacea aquatic toxicity	+	0.5400	54.00%
Fish aquatic toxicity	-	0.8401	84.01%

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	99.83%	91.11%
CHEMBL2581	P07339	Cathepsin D	99.63%	98.95%
CHEMBL1907594	P30926	Neuronal acetylcholine receptor; alpha3/beta4	99.19%	97.23%
CHEMBL4101	P17612	cAMP-dependent protein kinase alpha-catalytic subunit	97.91%	82.86%
CHEMBL1255126	O15151	Protein Mdm4	96.87%	90.20%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.75%	96.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	96.20%	94.45%
CHEMBL3060	Q9Y345	Glycine transporter 2	96.09%	99.17%
CHEMBL3830	Q2M2I8	Adaptor-associated kinase	95.20%	83.10%
CHEMBL5261	Q7L7X3	Serine/threonine-protein kinase TAO1	94.44%	89.33%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	94.14%	97.21%
CHEMBL1829	O15379	Histone deacetylase 3	94.02%	95.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	93.51%	95.56%
CHEMBL5285	Q99683	Mitogen-activated protein kinase kinase kinase 5	93.42%	92.26%
CHEMBL2535	P11166	Glucose transporter	91.34%	98.75%
CHEMBL4816	Q9Y243	Serine/threonine-protein kinase AKT3	90.44%	96.28%
CHEMBL4581	P52732	Kinesin-like protein 1	90.01%	93.18%
CHEMBL5701	Q9H2K8	Serine/threonine-protein kinase TAO3	89.65%	96.67%
CHEMBL3492	P49721	Proteasome Macropain subunit	89.22%	90.24%
CHEMBL2973	O75116	Rho-associated protein kinase 2	89.00%	96.73%
CHEMBL4208	P20618	Proteasome component C5	88.94%	90.00%
CHEMBL1907591	P30926	Neuronal acetylcholine receptor; alpha4/beta4	87.31%	100.00%
CHEMBL3038469	P24941	CDK2/Cyclin A	86.71%	91.38%
CHEMBL3392948	Q9NP59	Solute carrier family 40 member 1	85.69%	95.00%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	85.34%	99.15%
CHEMBL3891	P07384	Calpain 1	83.62%	93.04%
CHEMBL213	P08588	Beta-1 adrenergic receptor	83.58%	95.56%
CHEMBL3836	P53667	LIM domain kinase 1	83.20%	90.05%
CHEMBL2514	O95665	Neurotensin receptor 2	83.05%	100.00%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	82.90%	96.00%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	82.16%	99.23%
CHEMBL3401	O75469	Pregnane X receptor	82.11%	94.73%
CHEMBL1937	Q92769	Histone deacetylase 2	81.86%	94.75%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	81.64%	95.50%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	81.63%	96.95%
CHEMBL1781	P11387	DNA topoisomerase I	81.59%	97.00%
CHEMBL2094135	Q96BI3	Gamma-secretase	81.54%	98.05%
CHEMBL3310	Q96DB2	Histone deacetylase 11	81.11%	88.56%
CHEMBL2216739	Q92523	Carnitine O-palmitoyltransferase 1, muscle isoform	80.90%	88.33%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 102318070
• LOTUS: LTS0086864
• wikiData: Q104993080