[5-[3-[5-[3-[Hydroxy-(5-hydroxy-3-methylpent-2-enoyl)amino]propyl]-3,6-dioxopiperazin-2-yl]propylamino]-3-methyl-5-oxopent-3-enyl] 2-acetamido-5-[hydroxy-(5-hydroxy-3-methylpent-2-enoyl)amino]pentanoate

Details

• Internal ID: 82bb202a-48af-4dfc-9b31-8541decc2a70
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > N-acyl-alpha amino acids and derivatives
• IUPAC Name: [5-[3-[5-[3-[hydroxy-(5-hydroxy-3-methylpent-2-enoyl)amino]propyl]-3,6-dioxopiperazin-2-yl]propylamino]-3-methyl-5-oxopent-3-enyl] 2-acetamido-5-[hydroxy-(5-hydroxy-3-methylpent-2-enoyl)amino]pentanoate
• InChI: InChI=1S/C35H56N6O12/c1-23(11-17-42)21-31(46)40(51)15-6-9-28-34(49)38-27(33(48)39-28)8-5-14-36-30(45)20-25(3)13-19-53-35(50)29(37-26(4)44)10-7-16-41(52)32(47)22-24(2)12-18-43/h20-22,27-29,42-43,51-52H,5-19H2,1-4H3,(H,36,45)(H,37,44)(H,38,49)(H,39,48)
• InChI Key: CPURAJDFSOZHME-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₅H₅₆N₆O₁₂
• Molecular Weight: 752.90 g/mol
• Exact Mass: 752.39562124 g/mol
• Topological Polar Surface Area (TPSA): 264.00 Ų
• XlogP: 0.20
• Atomic LogP (AlogP): -0.10
• H-Bond Acceptor: 12
• H-Bond Donor: 8
• Rotatable Bonds: 24

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	-	0.4592	45.92%
Caco-2	-	0.8536	85.36%
Blood Brain Barrier	-	0.6250	62.50%
Human oral bioavailability	-	0.6429	64.29%
Subcellular localzation	Mitochondria	0.7610	76.10%
OATP2B1 inhibitior	+	0.5635	56.35%
OATP1B1 inhibitior	+	0.8624	86.24%
OATP1B3 inhibitior	+	0.9312	93.12%
MATE1 inhibitior	-	0.8266	82.66%
OCT2 inhibitior	-	0.8500	85.00%
BSEP inhibitior	+	0.5802	58.02%
P-glycoprotein inhibitior	+	0.7422	74.22%
P-glycoprotein substrate	+	0.8112	81.12%
CYP3A4 substrate	+	0.7012	70.12%
CYP2C9 substrate	-	0.6131	61.31%
CYP2D6 substrate	-	0.8850	88.50%
CYP3A4 inhibition	-	0.8379	83.79%
CYP2C9 inhibition	-	0.7704	77.04%
CYP2C19 inhibition	-	0.7905	79.05%
CYP2D6 inhibition	-	0.8887	88.87%
CYP1A2 inhibition	-	0.8384	83.84%
CYP2C8 inhibition	-	0.6612	66.12%
CYP inhibitory promiscuity	-	0.9845	98.45%
UGT catelyzed	-	0.6000	60.00%
Carcinogenicity (binary)	-	0.8000	80.00%
Carcinogenicity (trinary)	Non-required	0.4942	49.42%
Eye corrosion	-	0.9800	98.00%
Eye irritation	-	0.9039	90.39%
Skin irritation	-	0.7531	75.31%
Skin corrosion	-	0.9253	92.53%
Ames mutagenesis	-	0.5500	55.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4279	42.79%
Micronuclear	+	0.7400	74.00%
Hepatotoxicity	+	0.5272	52.72%
skin sensitisation	-	0.8370	83.70%
Respiratory toxicity	+	0.7222	72.22%
Reproductive toxicity	+	0.8333	83.33%
Mitochondrial toxicity	+	0.8625	86.25%
Nephrotoxicity	+	0.7039	70.39%
Acute Oral Toxicity (c)	III	0.6075	60.75%
Estrogen receptor binding	+	0.7981	79.81%
Androgen receptor binding	+	0.7492	74.92%
Thyroid receptor binding	+	0.5275	52.75%
Glucocorticoid receptor binding	+	0.5829	58.29%
Aromatase binding	+	0.6409	64.09%
PPAR gamma	+	0.6667	66.67%
Honey bee toxicity	-	0.7898	78.98%
Biodegradation	-	0.6500	65.00%
Crustacea aquatic toxicity	-	0.7100	71.00%
Fish aquatic toxicity	+	0.6537	65.37%

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	99.92%	83.82%
CHEMBL2581	P07339	Cathepsin D	99.19%	98.95%
CHEMBL5103	Q969S8	Histone deacetylase 10	95.71%	90.08%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	95.70%	94.45%
CHEMBL3060	Q9Y345	Glycine transporter 2	95.59%	99.17%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.20%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	94.51%	91.11%
CHEMBL3524	P56524	Histone deacetylase 4	93.63%	92.97%
CHEMBL1937	Q92769	Histone deacetylase 2	93.26%	94.75%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	89.98%	96.90%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	89.42%	97.29%
CHEMBL202	P00374	Dihydrofolate reductase	88.87%	89.92%
CHEMBL3401	O75469	Pregnane X receptor	88.04%	94.73%
CHEMBL340	P08684	Cytochrome P450 3A4	86.44%	91.19%
CHEMBL2693	Q9UIQ6	Cystinyl aminopeptidase	85.16%	97.64%
CHEMBL255	P29275	Adenosine A2b receptor	85.12%	98.59%
CHEMBL4227	P25090	Lipoxin A4 receptor	84.59%	100.00%
CHEMBL1795139	Q8IU80	Transmembrane protease serine 6	83.92%	98.33%
CHEMBL3392948	Q9NP59	Solute carrier family 40 member 1	83.65%	95.00%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	83.41%	94.33%
CHEMBL1744525	P43490	Nicotinamide phosphoribosyltransferase	83.24%	96.25%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	82.71%	96.00%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	82.58%	90.71%
CHEMBL2563	Q9UQL6	Histone deacetylase 5	81.27%	89.67%
CHEMBL3437	Q16853	Amine oxidase, copper containing	80.86%	94.00%
CHEMBL2885	P07451	Carbonic anhydrase III	80.37%	87.45%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	80.09%	93.00%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 162815923
• LOTUS: LTS0187949
• wikiData: Q103817933