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

Details

• Internal ID: 6307cd67-8ffc-4e3c-88c1-7b76178ff2c7
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides
• IUPAC Name: 2-[[4-amino-2-(3-hydroxydodecanoylamino)-4-oxobutanoyl]amino]-N-(4-methyl-1-oxopentan-2-yl)pentanediamide
• SMILES (Canonical): CCCCCCCCCC(CC(=O)NC(CC(=O)N)C(=O)NC(CCC(=O)N)C(=O)NC(CC(C)C)C=O)O
• SMILES (Isomeric): CCCCCCCCCC(CC(=O)NC(CC(=O)N)C(=O)NC(CCC(=O)N)C(=O)NC(CC(C)C)C=O)O
• InChI: InChI=1S/C27H49N5O7/c1-4-5-6-7-8-9-10-11-20(34)15-25(37)31-22(16-24(29)36)27(39)32-21(12-13-23(28)35)26(38)30-19(17-33)14-18(2)3/h17-22,34H,4-16H2,1-3H3,(H2,28,35)(H2,29,36)(H,30,38)(H,31,37)(H,32,39)
• InChI Key: MFXAGCQVWGPEJH-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₇H₄₉N₅O₇
• Molecular Weight: 555.70 g/mol
• Exact Mass: 555.36319892 g/mol
• Topological Polar Surface Area (TPSA): 211.00 Ų
• XlogP: 1.40
• Atomic LogP (AlogP): 0.72
• H-Bond Acceptor: 7
• H-Bond Donor: 6
• Rotatable Bonds: 23

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	-	0.8773	87.73%
Blood Brain Barrier	-	0.5000	50.00%
Human oral bioavailability	-	0.7714	77.14%
Subcellular localzation	Mitochondria	0.6981	69.81%
OATP2B1 inhibitior	+	0.5762	57.62%
OATP1B1 inhibitior	+	0.8704	87.04%
OATP1B3 inhibitior	+	0.9269	92.69%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.8572	85.72%
BSEP inhibitior	-	0.5286	52.86%
P-glycoprotein inhibitior	+	0.6580	65.80%
P-glycoprotein substrate	+	0.8199	81.99%
CYP3A4 substrate	+	0.5970	59.70%
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	-	0.6091	60.91%
CYP inhibitory promiscuity	-	0.9319	93.19%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.8600	86.00%
Carcinogenicity (trinary)	Non-required	0.6876	68.76%
Eye corrosion	-	0.9733	97.33%
Eye irritation	-	0.9287	92.87%
Skin irritation	-	0.8392	83.92%
Skin corrosion	-	0.9442	94.42%
Ames mutagenesis	-	0.7900	79.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5420	54.20%
Micronuclear	+	0.6000	60.00%
Hepatotoxicity	+	0.5074	50.74%
skin sensitisation	-	0.9136	91.36%
Respiratory toxicity	-	0.5000	50.00%
Reproductive toxicity	-	0.6667	66.67%
Mitochondrial toxicity	-	0.6125	61.25%
Nephrotoxicity	-	0.5857	58.57%
Acute Oral Toxicity (c)	III	0.7654	76.54%
Estrogen receptor binding	+	0.6588	65.88%
Androgen receptor binding	+	0.5955	59.55%
Thyroid receptor binding	-	0.5153	51.53%
Glucocorticoid receptor binding	+	0.6754	67.54%
Aromatase binding	+	0.6015	60.15%
PPAR gamma	+	0.6125	61.25%
Honey bee toxicity	-	0.9013	90.13%
Biodegradation	-	0.6500	65.00%
Crustacea aquatic toxicity	+	0.6542	65.42%
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	99.24%	98.95%
CHEMBL4801	P29466	Caspase-1	98.22%	96.85%
CHEMBL3060	Q9Y345	Glycine transporter 2	97.81%	99.17%
CHEMBL3837	P07711	Cathepsin L	97.69%	96.61%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	96.56%	97.29%
CHEMBL4662	P28074	Proteasome Macropain subunit MB1	96.55%	93.85%
CHEMBL3359	P21462	Formyl peptide receptor 1	95.86%	93.56%
CHEMBL4769	O95749	Geranylgeranyl pyrophosphate synthetase	95.52%	92.08%
CHEMBL1907591	P30926	Neuronal acetylcholine receptor; alpha4/beta4	95.42%	100.00%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.38%	96.09%
CHEMBL236	P41143	Delta opioid receptor	95.35%	99.35%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	93.68%	89.34%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	92.76%	91.11%
CHEMBL230	P35354	Cyclooxygenase-2	92.70%	89.63%
CHEMBL2094135	Q96BI3	Gamma-secretase	92.12%	98.05%
CHEMBL1255126	O15151	Protein Mdm4	91.76%	90.20%
CHEMBL2955	O95136	Sphingosine 1-phosphate receptor Edg-5	91.74%	92.86%
CHEMBL221	P23219	Cyclooxygenase-1	91.20%	90.17%
CHEMBL1907594	P30926	Neuronal acetylcholine receptor; alpha3/beta4	91.08%	97.23%
CHEMBL2334	P42574	Caspase-3	90.35%	98.25%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	90.32%	96.47%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	89.72%	90.71%
CHEMBL3891	P07384	Calpain 1	89.56%	93.04%
CHEMBL5043	Q6P179	Endoplasmic reticulum aminopeptidase 2	88.77%	91.81%
CHEMBL2001	Q9H244	Purinergic receptor P2Y12	88.66%	96.00%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	88.40%	93.00%
CHEMBL2514	O95665	Neurotensin receptor 2	87.83%	100.00%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	87.74%	96.00%
CHEMBL3776	Q14790	Caspase-8	87.18%	97.06%
CHEMBL340	P08684	Cytochrome P450 3A4	86.95%	91.19%
CHEMBL4227	P25090	Lipoxin A4 receptor	85.75%	100.00%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	84.96%	96.90%
CHEMBL2413	P32246	C-C chemokine receptor type 1	83.84%	89.50%
CHEMBL1801	P00747	Plasminogen	83.59%	92.44%
CHEMBL1795139	Q8IU80	Transmembrane protease serine 6	83.59%	98.33%
CHEMBL283	P08254	Matrix metalloproteinase 3	83.11%	97.29%
CHEMBL3018	Q9Y5Y6	Matriptase	82.76%	98.33%
CHEMBL4018	P49146	Neuropeptide Y receptor type 2	82.66%	98.94%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	81.72%	94.45%
CHEMBL3392948	Q9NP59	Solute carrier family 40 member 1	81.51%	95.00%
CHEMBL3976	Q9UHL4	Dipeptidyl peptidase II	81.33%	92.29%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	81.25%	94.33%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	80.65%	96.95%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 14580456
• LOTUS: LTS0241912
• wikiData: Q104171660