N-[3-[5-[3-[acetyl(hydroxy)amino]propyl]-3,6-dioxopiperazin-2-yl]propyl]-N,5-dihydroxy-3-methylpent-2-enamide

Details

• Internal ID: ac26b338-08b8-49a1-9a31-9af14079edb2
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Alpha amino acids and derivatives
• IUPAC Name: N-[3-[5-[3-[acetyl(hydroxy)amino]propyl]-3,6-dioxopiperazin-2-yl]propyl]-N,5-dihydroxy-3-methylpent-2-enamide
• InChI: InChI=1S/C18H30N4O7/c1-12(7-10-23)11-16(25)22(29)9-4-6-15-18(27)19-14(17(26)20-15)5-3-8-21(28)13(2)24/h11,14-15,23,28-29H,3-10H2,1-2H3,(H,19,27)(H,20,26)
• InChI Key: QCTKHEQQBXBMAZ-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₈H₃₀N₄O₇
• Molecular Weight: 414.50 g/mol
• Exact Mass: 414.21144931 g/mol
• Topological Polar Surface Area (TPSA): 160.00 Ų
• XlogP: -1.10
• Atomic LogP (AlogP): -0.69
• H-Bond Acceptor: 7
• H-Bond Donor: 5
• Rotatable Bonds: 11

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.6244	62.44%
Caco-2	-	0.8201	82.01%
Blood Brain Barrier	-	0.6000	60.00%
Human oral bioavailability	-	0.5714	57.14%
Subcellular localzation	Mitochondria	0.7044	70.44%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8730	87.30%
OATP1B3 inhibitior	+	0.9356	93.56%
MATE1 inhibitior	-	0.8212	82.12%
OCT2 inhibitior	-	0.8787	87.87%
BSEP inhibitior	-	0.7589	75.89%
P-glycoprotein inhibitior	-	0.6495	64.95%
P-glycoprotein substrate	-	0.6184	61.84%
CYP3A4 substrate	+	0.5601	56.01%
CYP2C9 substrate	+	0.5885	58.85%
CYP2D6 substrate	-	0.8886	88.86%
CYP3A4 inhibition	-	0.8808	88.08%
CYP2C9 inhibition	-	0.8068	80.68%
CYP2C19 inhibition	-	0.8001	80.01%
CYP2D6 inhibition	-	0.8998	89.98%
CYP1A2 inhibition	-	0.8585	85.85%
CYP2C8 inhibition	-	0.8880	88.80%
CYP inhibitory promiscuity	-	0.9922	99.22%
UGT catelyzed	+	0.5362	53.62%
Carcinogenicity (binary)	-	0.7700	77.00%
Carcinogenicity (trinary)	Non-required	0.4820	48.20%
Eye corrosion	-	0.9802	98.02%
Eye irritation	-	0.9481	94.81%
Skin irritation	-	0.7494	74.94%
Skin corrosion	-	0.9195	91.95%
Ames mutagenesis	-	0.6400	64.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.8361	83.61%
Micronuclear	+	0.8000	80.00%
Hepatotoxicity	-	0.5558	55.58%
skin sensitisation	-	0.8332	83.32%
Respiratory toxicity	+	0.6333	63.33%
Reproductive toxicity	+	0.8333	83.33%
Mitochondrial toxicity	+	0.8500	85.00%
Nephrotoxicity	+	0.6634	66.34%
Acute Oral Toxicity (c)	III	0.6192	61.92%
Estrogen receptor binding	+	0.6541	65.41%
Androgen receptor binding	+	0.6545	65.45%
Thyroid receptor binding	+	0.5154	51.54%
Glucocorticoid receptor binding	-	0.5420	54.20%
Aromatase binding	-	0.5317	53.17%
PPAR gamma	-	0.5335	53.35%
Honey bee toxicity	-	0.9295	92.95%
Biodegradation	-	0.7500	75.00%
Crustacea aquatic toxicity	-	0.7800	78.00%
Fish aquatic toxicity	-	0.6562	65.62%

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	98.64%	83.82%
CHEMBL2581	P07339	Cathepsin D	94.25%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	93.10%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	91.98%	91.11%
CHEMBL5103	Q969S8	Histone deacetylase 10	90.78%	90.08%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	89.53%	94.45%
CHEMBL3060	Q9Y345	Glycine transporter 2	88.24%	99.17%
CHEMBL3401	O75469	Pregnane X receptor	85.69%	94.73%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	85.26%	89.34%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	85.10%	95.56%
CHEMBL255	P29275	Adenosine A2b receptor	82.28%	98.59%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 75229606
• LOTUS: LTS0172619
• wikiData: Q104195689