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

Details

• Internal ID: 812d63bc-e40d-4b90-ba88-29f3984afe57
• 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-[(5-hydroxy-3-methylpent-2-enoyl)amino]propyl]-3,6-dioxopiperazin-2-yl]propylamino]-3-methyl-5-oxopent-3-enyl] 2-acetamido-5-[(5-hydroxy-3-methylpent-2-enoyl)amino]pentanoate
• SMILES (Canonical): CC(=CC(=O)NCCCC1C(=O)NC(C(=O)N1)CCCNC(=O)C=C(C)CCOC(=O)C(CCCNC(=O)C=C(C)CCO)NC(=O)C)CCO
• SMILES (Isomeric): CC(=CC(=O)NCCCC1C(=O)NC(C(=O)N1)CCCNC(=O)C=C(C)CCOC(=O)C(CCCNC(=O)C=C(C)CCO)NC(=O)C)CCO
• InChI: InChI=1S/C35H56N6O10/c1-23(11-17-42)20-30(45)36-14-5-8-27-33(48)41-28(34(49)40-27)9-6-15-37-32(47)22-25(3)13-19-51-35(50)29(39-26(4)44)10-7-16-38-31(46)21-24(2)12-18-43/h20-22,27-29,42-43H,5-19H2,1-4H3,(H,36,45)(H,37,47)(H,38,46)(H,39,44)(H,40,49)(H,41,48)
• InChI Key: RMFKPFACUDNIBY-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₅H₅₆N₆O₁₀
• Molecular Weight: 720.90 g/mol
• Exact Mass: 720.40579200 g/mol
• Topological Polar Surface Area (TPSA): 241.00 Ų
• XlogP: 0.80
• Atomic LogP (AlogP): -0.30
• H-Bond Acceptor: 10
• 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	+	0.7065	70.65%
Caco-2	-	0.8529	85.29%
Blood Brain Barrier	-	0.6250	62.50%
Human oral bioavailability	-	0.5429	54.29%
Subcellular localzation	Mitochondria	0.8180	81.80%
OATP2B1 inhibitior	+	0.5698	56.98%
OATP1B1 inhibitior	+	0.8720	87.20%
OATP1B3 inhibitior	+	0.9223	92.23%
MATE1 inhibitior	-	0.8266	82.66%
OCT2 inhibitior	-	0.9000	90.00%
BSEP inhibitior	+	0.7525	75.25%
P-glycoprotein inhibitior	+	0.7515	75.15%
P-glycoprotein substrate	+	0.8105	81.05%
CYP3A4 substrate	+	0.6480	64.80%
CYP2C9 substrate	-	0.6142	61.42%
CYP2D6 substrate	-	0.8892	88.92%
CYP3A4 inhibition	-	0.9340	93.40%
CYP2C9 inhibition	-	0.8706	87.06%
CYP2C19 inhibition	-	0.8869	88.69%
CYP2D6 inhibition	-	0.9326	93.26%
CYP1A2 inhibition	-	0.9027	90.27%
CYP2C8 inhibition	-	0.7782	77.82%
CYP inhibitory promiscuity	-	0.9806	98.06%
UGT catelyzed	-	0.6000	60.00%
Carcinogenicity (binary)	-	0.9200	92.00%
Carcinogenicity (trinary)	Non-required	0.6449	64.49%
Eye corrosion	-	0.9849	98.49%
Eye irritation	-	0.9047	90.47%
Skin irritation	-	0.7485	74.85%
Skin corrosion	-	0.9397	93.97%
Ames mutagenesis	-	0.5600	56.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4112	41.12%
Micronuclear	+	0.6200	62.00%
Hepatotoxicity	+	0.5422	54.22%
skin sensitisation	-	0.8643	86.43%
Respiratory toxicity	+	0.5444	54.44%
Reproductive toxicity	+	0.8222	82.22%
Mitochondrial toxicity	+	0.7625	76.25%
Nephrotoxicity	+	0.6406	64.06%
Acute Oral Toxicity (c)	III	0.6679	66.79%
Estrogen receptor binding	+	0.7863	78.63%
Androgen receptor binding	+	0.7850	78.50%
Thyroid receptor binding	+	0.5350	53.50%
Glucocorticoid receptor binding	+	0.5829	58.29%
Aromatase binding	+	0.6479	64.79%
PPAR gamma	+	0.6458	64.58%
Honey bee toxicity	-	0.8281	82.81%
Biodegradation	-	0.7250	72.50%
Crustacea aquatic toxicity	-	0.7300	73.00%
Fish aquatic toxicity	-	0.4694	46.94%

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	99.58%	83.82%
CHEMBL2581	P07339	Cathepsin D	98.46%	98.95%
CHEMBL1937	Q92769	Histone deacetylase 2	96.60%	94.75%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	96.47%	94.45%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	95.92%	91.11%
CHEMBL3060	Q9Y345	Glycine transporter 2	94.63%	99.17%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	93.72%	96.09%
CHEMBL5103	Q969S8	Histone deacetylase 10	91.37%	90.08%
CHEMBL3524	P56524	Histone deacetylase 4	90.50%	92.97%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	88.92%	96.90%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	88.85%	97.29%
CHEMBL1795139	Q8IU80	Transmembrane protease serine 6	87.34%	98.33%
CHEMBL3437	Q16853	Amine oxidase, copper containing	85.49%	94.00%
CHEMBL340	P08684	Cytochrome P450 3A4	85.21%	91.19%
CHEMBL5852	Q96P65	Pyroglutamylated RFamide peptide receptor	84.80%	85.00%
CHEMBL1907602	P06493	Cyclin-dependent kinase 1/cyclin B1	84.75%	91.24%
CHEMBL202	P00374	Dihydrofolate reductase	84.31%	89.92%
CHEMBL4227	P25090	Lipoxin A4 receptor	83.88%	100.00%
CHEMBL2693	Q9UIQ6	Cystinyl aminopeptidase	83.48%	97.64%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	82.69%	99.23%
CHEMBL2001	Q9H244	Purinergic receptor P2Y12	82.45%	96.00%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	82.21%	94.33%
CHEMBL253	P34972	Cannabinoid CB2 receptor	82.15%	97.25%
CHEMBL4644	P41968	Melanocortin receptor 3	81.87%	99.52%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	81.66%	96.00%
CHEMBL1744525	P43490	Nicotinamide phosphoribosyltransferase	81.64%	96.25%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	81.55%	90.71%
CHEMBL1907600	Q00535	Cyclin-dependent kinase 5/CDK5 activator 1	80.82%	93.03%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	80.78%	96.47%
CHEMBL2885	P07451	Carbonic anhydrase III	80.77%	87.45%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 163085080
• LOTUS: LTS0214695
• wikiData: Q104196742