2-[[4-amino-2-(3-hydroxytetradecanoylamino)-4-oxobutanoyl]amino]-3-hydroxy-N-(4-methyl-1-oxopentan-2-yl)pentanediamide

Details

• Internal ID: 05eacf3f-2232-4f80-ad34-9af02494e7d3
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides
• IUPAC Name: 2-[[4-amino-2-(3-hydroxytetradecanoylamino)-4-oxobutanoyl]amino]-3-hydroxy-N-(4-methyl-1-oxopentan-2-yl)pentanediamide
• InChI: InChI=1S/C29H53N5O8/c1-4-5-6-7-8-9-10-11-12-13-21(36)15-26(40)33-22(16-24(30)38)28(41)34-27(23(37)17-25(31)39)29(42)32-20(18-35)14-19(2)3/h18-23,27,36-37H,4-17H2,1-3H3,(H2,30,38)(H2,31,39)(H,32,42)(H,33,40)(H,34,41)
• InChI Key: GTUJBZDZEFIEQV-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₉H₅₃N₅O₈
• Molecular Weight: 599.80 g/mol
• Exact Mass: 599.38941367 g/mol
• Topological Polar Surface Area (TPSA): 231.00 Ų
• XlogP: 1.50
• Atomic LogP (AlogP): 0.47
• H-Bond Acceptor: 8
• H-Bond Donor: 7
• Rotatable Bonds: 25

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.8438	84.38%
Caco-2	-	0.8684	86.84%
Blood Brain Barrier	-	0.5000	50.00%
Human oral bioavailability	-	0.7714	77.14%
Subcellular localzation	Mitochondria	0.6981	69.81%
OATP2B1 inhibitior	+	0.5776	57.76%
OATP1B1 inhibitior	+	0.8846	88.46%
OATP1B3 inhibitior	+	0.9269	92.69%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.8572	85.72%
BSEP inhibitior	-	0.7417	74.17%
P-glycoprotein inhibitior	+	0.6657	66.57%
P-glycoprotein substrate	+	0.8314	83.14%
CYP3A4 substrate	+	0.6040	60.40%
CYP2C9 substrate	-	0.5905	59.05%
CYP2D6 substrate	-	0.8290	82.90%
CYP3A4 inhibition	-	0.6977	69.77%
CYP2C9 inhibition	-	0.8557	85.57%
CYP2C19 inhibition	-	0.8454	84.54%
CYP2D6 inhibition	-	0.8836	88.36%
CYP1A2 inhibition	-	0.8394	83.94%
CYP2C8 inhibition	-	0.6231	62.31%
CYP inhibitory promiscuity	-	0.9319	93.19%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.8600	86.00%
Carcinogenicity (trinary)	Non-required	0.6876	68.76%
Eye corrosion	-	0.9733	97.33%
Eye irritation	-	0.9172	91.72%
Skin irritation	-	0.8392	83.92%
Skin corrosion	-	0.9442	94.42%
Ames mutagenesis	-	0.7400	74.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5702	57.02%
Micronuclear	+	0.6000	60.00%
Hepatotoxicity	+	0.5079	50.79%
skin sensitisation	-	0.9136	91.36%
Respiratory toxicity	+	0.5222	52.22%
Reproductive toxicity	-	0.6667	66.67%
Mitochondrial toxicity	-	0.6125	61.25%
Nephrotoxicity	-	0.5905	59.05%
Acute Oral Toxicity (c)	III	0.7654	76.54%
Estrogen receptor binding	+	0.6993	69.93%
Androgen receptor binding	+	0.6016	60.16%
Thyroid receptor binding	-	0.5397	53.97%
Glucocorticoid receptor binding	+	0.6468	64.68%
Aromatase binding	+	0.6425	64.25%
PPAR gamma	+	0.6363	63.63%
Honey bee toxicity	-	0.9248	92.48%
Biodegradation	-	0.5750	57.50%
Crustacea aquatic toxicity	+	0.6287	62.87%
Fish aquatic toxicity	+	0.6986	69.86%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	99.52%	98.95%
CHEMBL3837	P07711	Cathepsin L	99.03%	96.61%
CHEMBL4801	P29466	Caspase-1	98.09%	96.85%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	97.94%	97.29%
CHEMBL3060	Q9Y345	Glycine transporter 2	96.98%	99.17%
CHEMBL3359	P21462	Formyl peptide receptor 1	95.92%	93.56%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	95.08%	89.34%
CHEMBL1907591	P30926	Neuronal acetylcholine receptor; alpha4/beta4	95.08%	100.00%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	94.89%	96.09%
CHEMBL4662	P28074	Proteasome Macropain subunit MB1	94.17%	93.85%
CHEMBL4769	O95749	Geranylgeranyl pyrophosphate synthetase	93.04%	92.08%
CHEMBL2955	O95136	Sphingosine 1-phosphate receptor Edg-5	93.02%	92.86%
CHEMBL1255126	O15151	Protein Mdm4	92.27%	90.20%
CHEMBL230	P35354	Cyclooxygenase-2	92.22%	89.63%
CHEMBL4462	Q8IXJ6	NAD-dependent deacetylase sirtuin 2	91.53%	90.24%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	91.10%	96.47%
CHEMBL1907	P15144	Aminopeptidase N	89.92%	93.31%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	89.50%	96.00%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	89.38%	90.71%
CHEMBL3891	P07384	Calpain 1	89.35%	93.04%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	89.34%	97.21%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	89.07%	91.11%
CHEMBL1907594	P30926	Neuronal acetylcholine receptor; alpha3/beta4	88.98%	97.23%
CHEMBL2514	O95665	Neurotensin receptor 2	88.68%	100.00%
CHEMBL2094135	Q96BI3	Gamma-secretase	88.28%	98.05%
CHEMBL283	P08254	Matrix metalloproteinase 3	88.17%	97.29%
CHEMBL2001	Q9H244	Purinergic receptor P2Y12	88.16%	96.00%
CHEMBL236	P41143	Delta opioid receptor	87.02%	99.35%
CHEMBL3976	Q9UHL4	Dipeptidyl peptidase II	86.55%	92.29%
CHEMBL3776	Q14790	Caspase-8	85.97%	97.06%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	85.44%	93.00%
CHEMBL340	P08684	Cytochrome P450 3A4	85.33%	91.19%
CHEMBL2413	P32246	C-C chemokine receptor type 1	85.23%	89.50%
CHEMBL4227	P25090	Lipoxin A4 receptor	85.07%	100.00%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	83.95%	96.90%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	83.77%	94.45%
CHEMBL2885	P07451	Carbonic anhydrase III	82.62%	87.45%
CHEMBL1795139	Q8IU80	Transmembrane protease serine 6	82.02%	98.33%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	81.25%	94.33%
CHEMBL4481	P35228	Nitric oxide synthase, inducible	81.24%	94.80%
CHEMBL4588	P22894	Matrix metalloproteinase 8	80.97%	94.66%
CHEMBL268	P43235	Cathepsin K	80.88%	96.85%
CHEMBL2334	P42574	Caspase-3	80.38%	98.25%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 76046629
• LOTUS: LTS0161996
• wikiData: Q104167476