(2Z,4E)-6-methyl-N-[3-oxo-3-[[(3S)-2-oxopiperidin-3-yl]amino]propyl]hepta-2,4-dienamide

Details

• Internal ID: e260ebd0-f8c7-4298-a730-7dd016c27fb7
• Taxonomy: Organic acids and derivatives > Peptidomimetics > Hybrid peptides
• IUPAC Name: (2Z,4E)-6-methyl-N-[3-oxo-3-[[(3S)-2-oxopiperidin-3-yl]amino]propyl]hepta-2,4-dienamide
• InChI: InChI=1S/C16H25N3O3/c1-12(2)6-3-4-8-14(20)17-11-9-15(21)19-13-7-5-10-18-16(13)22/h3-4,6,8,12-13H,5,7,9-11H2,1-2H3,(H,17,20)(H,18,22)(H,19,21)/b6-3+,8-4-/t13-/m0/s1
• InChI Key: BOQTVXNEPKMGCB-UKMVMEMCSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₆H₂₅N₃O₃
• Molecular Weight: 307.39 g/mol
• Exact Mass: 307.18959167 g/mol
• Topological Polar Surface Area (TPSA): 87.30 Ų
• XlogP: 0.90
• Atomic LogP (AlogP): 0.66
• H-Bond Acceptor: 3
• H-Bond Donor: 3
• Rotatable Bonds: 7

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.7928	79.28%
Caco-2	-	0.6465	64.65%
Blood Brain Barrier	-	0.5000	50.00%
Human oral bioavailability	+	0.5429	54.29%
Subcellular localzation	Mitochondria	0.7393	73.93%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8945	89.45%
OATP1B3 inhibitior	+	0.9433	94.33%
MATE1 inhibitior	-	0.9200	92.00%
OCT2 inhibitior	-	0.9000	90.00%
BSEP inhibitior	-	0.5590	55.90%
P-glycoprotein inhibitior	-	0.7749	77.49%
P-glycoprotein substrate	+	0.5944	59.44%
CYP3A4 substrate	+	0.5514	55.14%
CYP2C9 substrate	-	0.6642	66.42%
CYP2D6 substrate	-	0.8953	89.53%
CYP3A4 inhibition	-	0.9635	96.35%
CYP2C9 inhibition	-	0.9145	91.45%
CYP2C19 inhibition	-	0.8780	87.80%
CYP2D6 inhibition	-	0.9711	97.11%
CYP1A2 inhibition	-	0.9471	94.71%
CYP2C8 inhibition	-	0.8574	85.74%
CYP inhibitory promiscuity	-	0.9698	96.98%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9300	93.00%
Carcinogenicity (trinary)	Non-required	0.6865	68.65%
Eye corrosion	-	0.9740	97.40%
Eye irritation	-	0.9833	98.33%
Skin irritation	-	0.7545	75.45%
Skin corrosion	-	0.9348	93.48%
Ames mutagenesis	-	0.6464	64.64%
Human Ether-a-go-go-Related Gene inhibition	-	0.4379	43.79%
Micronuclear	+	0.7100	71.00%
Hepatotoxicity	-	0.5375	53.75%
skin sensitisation	-	0.8799	87.99%
Respiratory toxicity	+	0.5667	56.67%
Reproductive toxicity	+	0.8333	83.33%
Mitochondrial toxicity	+	0.7500	75.00%
Nephrotoxicity	-	0.8145	81.45%
Acute Oral Toxicity (c)	III	0.6809	68.09%
Estrogen receptor binding	-	0.7509	75.09%
Androgen receptor binding	-	0.7181	71.81%
Thyroid receptor binding	+	0.5433	54.33%
Glucocorticoid receptor binding	-	0.6347	63.47%
Aromatase binding	-	0.5669	56.69%
PPAR gamma	+	0.6510	65.10%
Honey bee toxicity	-	0.9388	93.88%
Biodegradation	-	0.8750	87.50%
Crustacea aquatic toxicity	-	0.6800	68.00%
Fish aquatic toxicity	-	0.8809	88.09%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	97.89%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.43%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	95.37%	91.11%
CHEMBL1907605	P24864	Cyclin-dependent kinase 2/cyclin E1	91.32%	92.88%
CHEMBL3137262	O60341	LSD1/CoREST complex	91.32%	97.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	91.26%	97.25%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	90.24%	99.23%
CHEMBL255	P29275	Adenosine A2b receptor	90.03%	98.59%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	89.87%	94.45%
CHEMBL5261	Q7L7X3	Serine/threonine-protein kinase TAO1	89.63%	89.33%
CHEMBL5469	Q14289	Protein tyrosine kinase 2 beta	89.47%	91.03%
CHEMBL3267	P48736	PI3-kinase p110-gamma subunit	88.95%	95.71%
CHEMBL1075317	P61964	WD repeat-containing protein 5	88.58%	96.33%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	88.35%	90.71%
CHEMBL5103	Q969S8	Histone deacetylase 10	87.63%	90.08%
CHEMBL5701	Q9H2K8	Serine/threonine-protein kinase TAO3	87.13%	96.67%
CHEMBL226	P30542	Adenosine A1 receptor	86.46%	95.93%
CHEMBL3437	Q16853	Amine oxidase, copper containing	86.02%	94.00%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	84.69%	89.34%
CHEMBL2964	P36507	Dual specificity mitogen-activated protein kinase kinase 2	83.79%	80.00%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	83.77%	94.33%
CHEMBL1907600	Q00535	Cyclin-dependent kinase 5/CDK5 activator 1	83.56%	93.03%
CHEMBL5255	O00206	Toll-like receptor 4	83.32%	92.50%
CHEMBL3060	Q9Y345	Glycine transporter 2	82.89%	99.17%
CHEMBL1907602	P06493	Cyclin-dependent kinase 1/cyclin B1	82.72%	91.24%
CHEMBL3392948	Q9NP59	Solute carrier family 40 member 1	80.93%	95.00%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 57337321
• LOTUS: LTS0020301
• wikiData: Q104939406