Schizokinen

Details

• Internal ID: 1c059713-ff18-46cd-84e8-f9fd3d671fdf
• Taxonomy: Lipids and lipid-like molecules > Fatty Acyls > Fatty acids and conjugates > Hydroxy fatty acids
• IUPAC Name: 4-[3-[acetyl(hydroxy)amino]propylamino]-2-[2-[3-[acetyl(hydroxy)amino]propylamino]-2-oxoethyl]-2-hydroxy-4-oxobutanoic acid
• InChI: InChI=1S/C16H28N4O9/c1-11(21)19(28)7-3-5-17-13(23)9-16(27,15(25)26)10-14(24)18-6-4-8-20(29)12(2)22/h27-29H,3-10H2,1-2H3,(H,17,23)(H,18,24)(H,25,26)
• InChI Key: YILWWVUXGMGOAM-UHFFFAOYSA-N
• Popularity: 21 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₆H₂₈N₄O₉
• Molecular Weight: 420.41 g/mol
• Exact Mass: 420.18562848 g/mol
• Topological Polar Surface Area (TPSA): 197.00 Ų
• XlogP: -3.80
• Atomic LogP (AlogP): -1.93
• H-Bond Acceptor: 8
• H-Bond Donor: 6
• Rotatable Bonds: 13

Synonyms

• 35418-52-1
• CHEBI:84582
• 2-hydroxy-4-((3-(N-hydroxyacetamido)propyl)amino)-2-(2-((3-(N-hydroxyacetamido)propyl)amino)-2-oxoethyl)-4-oxobutanoic acid
• starbld0041766
• 4-[3-[acetyl(hydroxy)amino]propylamino]-2-[2-[3-[acetyl(hydroxy)amino]propylamino]-2-oxoethyl]-2-hydroxy-4-oxobutanoic acid
• CHEMBL322079
• SCHEMBL12470069
• DTXSID70188900
• AKOS040753977
• Q27157885
• 4-({3-[acetyl(hydroxy)amino]propyl}amino)-2-[2-({3-[acetyl(hydroxy)amino]propyl}amino)-2-oxoethyl]-2-hydroxy-4-oxobutanoic acid
• Butanoic acid, 4-((3-(acetylhydroxyamino)propyl)amino)-2-(2-((3-(acetylhydroxyamino)propyl)amino)-2-oxoethyl)-2-hydroxy-4-oxo-

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	-	0.7963	79.63%
Caco-2	-	0.8252	82.52%
Blood Brain Barrier	+	0.5830	58.30%
Human oral bioavailability	-	0.6571	65.71%
Subcellular localzation	Mitochondria	0.7335	73.35%
OATP2B1 inhibitior	-	0.8566	85.66%
OATP1B1 inhibitior	+	0.9135	91.35%
OATP1B3 inhibitior	+	0.9365	93.65%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.9250	92.50%
BSEP inhibitior	-	0.6537	65.37%
P-glycoprotein inhibitior	-	0.6220	62.20%
P-glycoprotein substrate	-	0.6534	65.34%
CYP3A4 substrate	-	0.5000	50.00%
CYP2C9 substrate	-	0.5872	58.72%
CYP2D6 substrate	-	0.8686	86.86%
CYP3A4 inhibition	-	0.8226	82.26%
CYP2C9 inhibition	-	0.8186	81.86%
CYP2C19 inhibition	-	0.7818	78.18%
CYP2D6 inhibition	-	0.8936	89.36%
CYP1A2 inhibition	-	0.8345	83.45%
CYP2C8 inhibition	-	0.9534	95.34%
CYP inhibitory promiscuity	-	0.9610	96.10%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.6000	60.00%
Carcinogenicity (trinary)	Non-required	0.5126	51.26%
Eye corrosion	-	0.9803	98.03%
Eye irritation	-	0.8127	81.27%
Skin irritation	-	0.7817	78.17%
Skin corrosion	-	0.9368	93.68%
Ames mutagenesis	-	0.5900	59.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5733	57.33%
Micronuclear	+	0.7600	76.00%
Hepatotoxicity	-	0.5279	52.79%
skin sensitisation	-	0.8361	83.61%
Respiratory toxicity	+	0.5444	54.44%
Reproductive toxicity	-	0.6164	61.64%
Mitochondrial toxicity	+	0.7375	73.75%
Nephrotoxicity	+	0.6282	62.82%
Acute Oral Toxicity (c)	III	0.5735	57.35%
Estrogen receptor binding	-	0.4801	48.01%
Androgen receptor binding	+	0.6013	60.13%
Thyroid receptor binding	+	0.5675	56.75%
Glucocorticoid receptor binding	-	0.5276	52.76%
Aromatase binding	-	0.5432	54.32%
PPAR gamma	+	0.6044	60.44%
Honey bee toxicity	-	0.9440	94.40%
Biodegradation	-	0.6000	60.00%
Crustacea aquatic toxicity	-	0.7757	77.57%
Fish aquatic toxicity	-	0.4815	48.15%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	96.94%	98.95%
CHEMBL4040	P28482	MAP kinase ERK2	96.53%	83.82%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	90.46%	96.09%
CHEMBL3060	Q9Y345	Glycine transporter 2	89.37%	99.17%
CHEMBL3401	O75469	Pregnane X receptor	85.64%	94.73%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 3082425
• LOTUS: LTS0017225
• wikiData: Q27157885