2-[[2-[[4-Carboxy-2-[[2-[(3-hydroxy-9,11-dimethyltridecanoyl)amino]-4-methylpentanoyl]amino]butanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoic acid

Details

• Internal ID: 65cc4ab6-3ff4-4edc-9adf-c0b607c76ba8
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides
• IUPAC Name: 2-[[2-[[4-carboxy-2-[[2-[(3-hydroxy-9,11-dimethyltridecanoyl)amino]-4-methylpentanoyl]amino]butanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoic acid
• InChI: InChI=1S/C38H70N4O9/c1-10-26(8)21-27(9)14-12-11-13-15-28(43)22-33(44)39-30(18-23(2)3)36(48)40-29(16-17-34(45)46)35(47)41-31(19-24(4)5)37(49)42-32(38(50)51)20-25(6)7/h23-32,43H,10-22H2,1-9H3,(H,39,44)(H,40,48)(H,41,47)(H,42,49)(H,45,46)(H,50,51)
• InChI Key: UZGWGZSRLAITPB-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₈H₇₀N₄O₉
• Molecular Weight: 727.00 g/mol
• Exact Mass: 726.51427982 g/mol
• Topological Polar Surface Area (TPSA): 211.00 Ų
• XlogP: 7.10
• Atomic LogP (AlogP): 4.79
• H-Bond Acceptor: 7
• H-Bond Donor: 7
• Rotatable Bonds: 28

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.7128	71.28%
Caco-2	-	0.8618	86.18%
Blood Brain Barrier	-	0.5000	50.00%
Human oral bioavailability	-	0.8286	82.86%
Subcellular localzation	Mitochondria	0.7812	78.12%
OATP2B1 inhibitior	-	0.5706	57.06%
OATP1B1 inhibitior	+	0.8606	86.06%
OATP1B3 inhibitior	+	0.9182	91.82%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.8572	85.72%
BSEP inhibitior	+	0.6961	69.61%
P-glycoprotein inhibitior	+	0.7084	70.84%
P-glycoprotein substrate	+	0.6470	64.70%
CYP3A4 substrate	+	0.5937	59.37%
CYP2C9 substrate	+	0.6182	61.82%
CYP2D6 substrate	-	0.8562	85.62%
CYP3A4 inhibition	-	0.7766	77.66%
CYP2C9 inhibition	-	0.8472	84.72%
CYP2C19 inhibition	-	0.8696	86.96%
CYP2D6 inhibition	-	0.9018	90.18%
CYP1A2 inhibition	-	0.8896	88.96%
CYP2C8 inhibition	-	0.7510	75.10%
CYP inhibitory promiscuity	-	0.9181	91.81%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.9100	91.00%
Carcinogenicity (trinary)	Non-required	0.6834	68.34%
Eye corrosion	-	0.9797	97.97%
Eye irritation	-	0.9037	90.37%
Skin irritation	-	0.8612	86.12%
Skin corrosion	-	0.9676	96.76%
Ames mutagenesis	-	0.9000	90.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6843	68.43%
Micronuclear	+	0.5700	57.00%
Hepatotoxicity	+	0.5677	56.77%
skin sensitisation	-	0.9232	92.32%
Respiratory toxicity	+	0.7000	70.00%
Reproductive toxicity	-	0.6649	66.49%
Mitochondrial toxicity	-	0.6875	68.75%
Nephrotoxicity	-	0.7072	70.72%
Acute Oral Toxicity (c)	III	0.7601	76.01%
Estrogen receptor binding	+	0.8018	80.18%
Androgen receptor binding	+	0.6116	61.16%
Thyroid receptor binding	-	0.5055	50.55%
Glucocorticoid receptor binding	+	0.6837	68.37%
Aromatase binding	+	0.6656	66.56%
PPAR gamma	+	0.6364	63.64%
Honey bee toxicity	-	0.9092	90.92%
Biodegradation	-	0.7500	75.00%
Crustacea aquatic toxicity	-	0.6400	64.00%
Fish aquatic toxicity	+	0.8323	83.23%

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%
CHEMBL3359	P21462	Formyl peptide receptor 1	97.45%	93.56%
CHEMBL3060	Q9Y345	Glycine transporter 2	97.02%	99.17%
CHEMBL236	P41143	Delta opioid receptor	96.17%	99.35%
CHEMBL221	P23219	Cyclooxygenase-1	96.12%	90.17%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	94.20%	96.09%
CHEMBL1255126	O15151	Protein Mdm4	93.84%	90.20%
CHEMBL1907591	P30926	Neuronal acetylcholine receptor; alpha4/beta4	93.48%	100.00%
CHEMBL2334	P42574	Caspase-3	93.04%	98.25%
CHEMBL3776	Q14790	Caspase-8	92.13%	97.06%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	91.70%	91.11%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	90.94%	96.00%
CHEMBL2094135	Q96BI3	Gamma-secretase	90.64%	98.05%
CHEMBL237	P41145	Kappa opioid receptor	90.09%	98.10%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	89.87%	90.71%
CHEMBL3837	P07711	Cathepsin L	89.21%	96.61%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	89.10%	97.29%
CHEMBL4801	P29466	Caspase-1	89.07%	96.85%
CHEMBL3468	P55210	Caspase-7	88.34%	95.68%
CHEMBL2514	O95665	Neurotensin receptor 2	87.74%	100.00%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	87.58%	97.21%
CHEMBL5285	Q99683	Mitogen-activated protein kinase kinase kinase 5	87.55%	92.26%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	87.29%	96.47%
CHEMBL1907594	P30926	Neuronal acetylcholine receptor; alpha3/beta4	86.28%	97.23%
CHEMBL4227	P25090	Lipoxin A4 receptor	85.81%	100.00%
CHEMBL340	P08684	Cytochrome P450 3A4	85.56%	91.19%
CHEMBL4662	P28074	Proteasome Macropain subunit MB1	84.72%	93.85%
CHEMBL3629	P68400	Casein kinase II alpha	84.46%	98.89%
CHEMBL2413	P32246	C-C chemokine receptor type 1	83.63%	89.50%
CHEMBL1795139	Q8IU80	Transmembrane protease serine 6	83.25%	98.33%
CHEMBL4018	P49146	Neuropeptide Y receptor type 2	83.21%	98.94%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	82.58%	96.95%
CHEMBL3976	Q9UHL4	Dipeptidyl peptidase II	82.38%	92.29%
CHEMBL4040	P28482	MAP kinase ERK2	82.11%	83.82%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	82.01%	96.90%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	81.64%	95.89%
CHEMBL2107	P61073	C-X-C chemokine receptor type 4	80.31%	93.10%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	80.28%	93.00%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	80.14%	94.45%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 162885503
• LOTUS: LTS0144855
• wikiData: Q105282189