N-[5-[3-[[4-[5-[acetyl(hydroxy)amino]pentylamino]-4-oxobutanoyl]-hydroxyamino]propanoylamino]pentyl]-N'-(5-amino-4-hydroxypentyl)-N'-hydroxybutanediamide

Details

• Internal ID: 3406541b-33a9-4d72-a83d-e56d050b1181
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Amino acids and derivatives > Beta amino acids and derivatives
• IUPAC Name: N-[5-[3-[[4-[5-[acetyl(hydroxy)amino]pentylamino]-4-oxobutanoyl]-hydroxyamino]propanoylamino]pentyl]-N'-(5-amino-4-hydroxypentyl)-N'-hydroxybutanediamide
• InChI: InChI=1S/C28H53N7O10/c1-22(36)33(43)18-7-3-6-17-31-25(39)11-13-28(42)35(45)20-14-26(40)32-16-5-2-4-15-30-24(38)10-12-27(41)34(44)19-8-9-23(37)21-29/h23,37,43-45H,2-21,29H2,1H3,(H,30,38)(H,31,39)(H,32,40)
• InChI Key: MPUNLWVRQAEKAI-UHFFFAOYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₈H₅₃N₇O₁₀
• Molecular Weight: 647.80 g/mol
• Exact Mass: 647.38539091 g/mol
• Topological Polar Surface Area (TPSA): 255.00 Ų
• XlogP: -3.80
• Atomic LogP (AlogP): -0.60
• H-Bond Acceptor: 11
• H-Bond Donor: 8
• Rotatable Bonds: 26

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	-	0.6357	63.57%
Caco-2	-	0.8575	85.75%
Blood Brain Barrier	+	0.5750	57.50%
Human oral bioavailability	-	0.7286	72.86%
Subcellular localzation	Mitochondria	0.7082	70.82%
OATP2B1 inhibitior	-	0.5765	57.65%
OATP1B1 inhibitior	+	0.9322	93.22%
OATP1B3 inhibitior	+	0.9397	93.97%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.9000	90.00%
BSEP inhibitior	-	0.5492	54.92%
P-glycoprotein inhibitior	+	0.6820	68.20%
P-glycoprotein substrate	+	0.6333	63.33%
CYP3A4 substrate	+	0.6086	60.86%
CYP2C9 substrate	-	0.8155	81.55%
CYP2D6 substrate	-	0.7359	73.59%
CYP3A4 inhibition	-	0.7386	73.86%
CYP2C9 inhibition	-	0.8435	84.35%
CYP2C19 inhibition	-	0.7706	77.06%
CYP2D6 inhibition	-	0.9037	90.37%
CYP1A2 inhibition	-	0.8694	86.94%
CYP2C8 inhibition	-	0.9205	92.05%
CYP inhibitory promiscuity	-	0.9693	96.93%
UGT catelyzed	-	0.5000	50.00%
Carcinogenicity (binary)	-	0.5400	54.00%
Carcinogenicity (trinary)	Non-required	0.4648	46.48%
Eye corrosion	-	0.9829	98.29%
Eye irritation	-	0.8862	88.62%
Skin irritation	-	0.7822	78.22%
Skin corrosion	-	0.9277	92.77%
Ames mutagenesis	-	0.6764	67.64%
Human Ether-a-go-go-Related Gene inhibition	-	0.5766	57.66%
Micronuclear	+	0.7900	79.00%
Hepatotoxicity	+	0.6250	62.50%
skin sensitisation	-	0.8535	85.35%
Respiratory toxicity	+	0.7444	74.44%
Reproductive toxicity	-	0.5111	51.11%
Mitochondrial toxicity	+	0.7375	73.75%
Nephrotoxicity	+	0.6651	66.51%
Acute Oral Toxicity (c)	III	0.6196	61.96%
Estrogen receptor binding	+	0.7059	70.59%
Androgen receptor binding	+	0.5463	54.63%
Thyroid receptor binding	+	0.5622	56.22%
Glucocorticoid receptor binding	+	0.5988	59.88%
Aromatase binding	+	0.6658	66.58%
PPAR gamma	+	0.6022	60.22%
Honey bee toxicity	-	0.8616	86.16%
Biodegradation	-	0.6750	67.50%
Crustacea aquatic toxicity	-	0.5376	53.76%
Fish aquatic toxicity	-	0.7395	73.95%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	97.69%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.82%	96.09%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	95.48%	97.29%
CHEMBL3060	Q9Y345	Glycine transporter 2	95.47%	99.17%
CHEMBL2107	P61073	C-X-C chemokine receptor type 4	90.50%	93.10%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	90.30%	91.11%
CHEMBL3492	P49721	Proteasome Macropain subunit	89.24%	90.24%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	88.80%	97.21%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	88.10%	89.34%
CHEMBL221	P23219	Cyclooxygenase-1	85.79%	90.17%
CHEMBL2514	O95665	Neurotensin receptor 2	84.81%	100.00%
CHEMBL3401	O75469	Pregnane X receptor	84.18%	94.73%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	83.63%	94.33%
CHEMBL5285	Q99683	Mitogen-activated protein kinase kinase kinase 5	83.36%	92.26%
CHEMBL4227	P25090	Lipoxin A4 receptor	83.23%	100.00%
CHEMBL1907591	P30926	Neuronal acetylcholine receptor; alpha4/beta4	82.38%	100.00%
CHEMBL340	P08684	Cytochrome P450 3A4	82.35%	91.19%
CHEMBL5103	Q969S8	Histone deacetylase 10	82.13%	90.08%
CHEMBL1795117	Q8TEK3	Histone-lysine N-methyltransferase, H3 lysine-79 specific	82.09%	93.56%
CHEMBL1744525	P43490	Nicotinamide phosphoribosyltransferase	81.56%	96.25%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 163148908
• LOTUS: LTS0138634
• wikiData: Q105169754