2-[[4-amino-2-(3-hydroxydodecanoylamino)-4-oxobutanoyl]amino]-N-(1,1-dihydroxy-5-methylhexan-2-yl)pentanediamide

Details

• Internal ID: 13cf2681-703f-47db-9d04-f52d5e4b661e
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Dipeptides
• IUPAC Name: 2-[[4-amino-2-(3-hydroxydodecanoylamino)-4-oxobutanoyl]amino]-N-(1,1-dihydroxy-5-methylhexan-2-yl)pentanediamide
• InChI: InChI=1S/C28H53N5O8/c1-4-5-6-7-8-9-10-11-19(34)16-25(37)31-22(17-24(30)36)27(39)32-20(14-15-23(29)35)26(38)33-21(28(40)41)13-12-18(2)3/h18-22,28,34,40-41H,4-17H2,1-3H3,(H2,29,35)(H2,30,36)(H,31,37)(H,32,39)(H,33,38)
• InChI Key: ZNRBTQZHEJQSGS-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₈H₅₃N₅O₈
• Molecular Weight: 587.70 g/mol
• Exact Mass: 587.38941367 g/mol
• Topological Polar Surface Area (TPSA): 234.00 Ų
• XlogP: 1.10
• Atomic LogP (AlogP): 0.22
• H-Bond Acceptor: 8
• H-Bond Donor: 8
• Rotatable Bonds: 24

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.7354	73.54%
Caco-2	-	0.8750	87.50%
Blood Brain Barrier	-	0.5000	50.00%
Human oral bioavailability	-	0.7143	71.43%
Subcellular localzation	Mitochondria	0.6980	69.80%
OATP2B1 inhibitior	-	0.5587	55.87%
OATP1B1 inhibitior	+	0.8881	88.81%
OATP1B3 inhibitior	+	0.9263	92.63%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.8572	85.72%
BSEP inhibitior	-	0.6593	65.93%
P-glycoprotein inhibitior	+	0.6361	63.61%
P-glycoprotein substrate	+	0.7048	70.48%
CYP3A4 substrate	+	0.6031	60.31%
CYP2C9 substrate	-	0.5918	59.18%
CYP2D6 substrate	-	0.8418	84.18%
CYP3A4 inhibition	-	0.7507	75.07%
CYP2C9 inhibition	-	0.8484	84.84%
CYP2C19 inhibition	-	0.8474	84.74%
CYP2D6 inhibition	-	0.8999	89.99%
CYP1A2 inhibition	-	0.8512	85.12%
CYP2C8 inhibition	-	0.7184	71.84%
CYP inhibitory promiscuity	-	0.9388	93.88%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.8900	89.00%
Carcinogenicity (trinary)	Non-required	0.6815	68.15%
Eye corrosion	-	0.9789	97.89%
Eye irritation	-	0.8997	89.97%
Skin irritation	-	0.8413	84.13%
Skin corrosion	-	0.9510	95.10%
Ames mutagenesis	-	0.8100	81.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.8379	83.79%
Micronuclear	+	0.6100	61.00%
Hepatotoxicity	-	0.5051	50.51%
skin sensitisation	-	0.9001	90.01%
Respiratory toxicity	+	0.5333	53.33%
Reproductive toxicity	-	0.6497	64.97%
Mitochondrial toxicity	-	0.5375	53.75%
Nephrotoxicity	-	0.5796	57.96%
Acute Oral Toxicity (c)	III	0.7449	74.49%
Estrogen receptor binding	+	0.6986	69.86%
Androgen receptor binding	+	0.5329	53.29%
Thyroid receptor binding	-	0.5258	52.58%
Glucocorticoid receptor binding	+	0.5590	55.90%
Aromatase binding	+	0.6469	64.69%
PPAR gamma	+	0.5829	58.29%
Honey bee toxicity	-	0.9147	91.47%
Biodegradation	-	0.7250	72.50%
Crustacea aquatic toxicity	+	0.6242	62.42%
Fish aquatic toxicity	+	0.8096	80.96%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	99.38%	98.95%
CHEMBL3060	Q9Y345	Glycine transporter 2	97.25%	99.17%
CHEMBL230	P35354	Cyclooxygenase-2	97.23%	89.63%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.04%	96.09%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	95.79%	97.29%
CHEMBL1907591	P30926	Neuronal acetylcholine receptor; alpha4/beta4	94.24%	100.00%
CHEMBL221	P23219	Cyclooxygenase-1	94.12%	90.17%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	93.54%	91.11%
CHEMBL2094135	Q96BI3	Gamma-secretase	93.53%	98.05%
CHEMBL4769	O95749	Geranylgeranyl pyrophosphate synthetase	93.37%	92.08%
CHEMBL5043	Q6P179	Endoplasmic reticulum aminopeptidase 2	93.35%	91.81%
CHEMBL3359	P21462	Formyl peptide receptor 1	93.06%	93.56%
CHEMBL2955	O95136	Sphingosine 1-phosphate receptor Edg-5	92.52%	92.86%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	92.51%	82.69%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	91.87%	90.71%
CHEMBL1907594	P30926	Neuronal acetylcholine receptor; alpha3/beta4	91.50%	97.23%
CHEMBL236	P41143	Delta opioid receptor	90.50%	99.35%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	90.38%	96.47%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	89.17%	97.21%
CHEMBL2001	Q9H244	Purinergic receptor P2Y12	88.54%	96.00%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	88.53%	89.34%
CHEMBL1255126	O15151	Protein Mdm4	88.04%	90.20%
CHEMBL3468	P55210	Caspase-7	87.95%	95.68%
CHEMBL2514	O95665	Neurotensin receptor 2	87.68%	100.00%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	87.49%	96.95%
CHEMBL4227	P25090	Lipoxin A4 receptor	87.06%	100.00%
CHEMBL4018	P49146	Neuropeptide Y receptor type 2	86.86%	98.94%
CHEMBL3776	Q14790	Caspase-8	85.82%	97.06%
CHEMBL1795139	Q8IU80	Transmembrane protease serine 6	85.71%	98.33%
CHEMBL3018	Q9Y5Y6	Matriptase	85.61%	98.33%
CHEMBL340	P08684	Cytochrome P450 3A4	84.56%	91.19%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	84.54%	96.00%
CHEMBL2413	P32246	C-C chemokine receptor type 1	84.39%	89.50%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	83.59%	94.45%
CHEMBL2334	P42574	Caspase-3	82.80%	98.25%
CHEMBL4588	P22894	Matrix metalloproteinase 8	82.10%	94.66%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	81.91%	93.00%
CHEMBL1944495	P28065	Proteasome subunit beta type-9	81.85%	97.50%
CHEMBL4801	P29466	Caspase-1	80.05%	96.85%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 163020736
• LOTUS: LTS0249217
• wikiData: Q104202611