2-((Aminoacetyl)amino)-N~1~-(2-((2-((2-((2-amino-1-methyl-2-oxoethyl)amino)-1-(hydroxymethyl)-2-oxoethyl)amino)-1-methyl-2-oxoethyl)amino)-1-methyl-2-oxoethyl)succinamide

Details

• Internal ID: 1cc7528b-7a18-46a2-bfa8-f7a67d2bcfab
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Oligopeptides
• IUPAC Name: 2-[(2-aminoacetyl)amino]-N-[1-[[1-[[1-[(1-amino-1-oxopropan-2-yl)amino]-3-hydroxy-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]butanediamide
• SMILES (Canonical): CC(C(=O)N)NC(=O)C(CO)NC(=O)C(C)NC(=O)C(C)NC(=O)C(CC(=O)N)NC(=O)CN
• SMILES (Isomeric): CC(C(=O)N)NC(=O)C(CO)NC(=O)C(C)NC(=O)C(C)NC(=O)C(CC(=O)N)NC(=O)CN
• InChI: InChI=1S/C18H32N8O8/c1-7(14(21)30)22-18(34)11(6-27)26-16(32)9(3)23-15(31)8(2)24-17(33)10(4-12(20)28)25-13(29)5-19/h7-11,27H,4-6,19H2,1-3H3,(H2,20,28)(H2,21,30)(H,22,34)(H,23,31)(H,24,33)(H,25,29)(H,26,32)
• InChI Key: VCNXRYDMKADZCN-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₈H₃₂N₈O₈
• Molecular Weight: 488.50 g/mol
• Exact Mass: 488.23431001 g/mol
• Topological Polar Surface Area (TPSA): 278.00 Ų
• XlogP: -5.60
• Atomic LogP (AlogP): -6.22
• H-Bond Acceptor: 9
• H-Bond Donor: 9
• Rotatable Bonds: 14

Synonyms

• NSC-622046
• 2-((Aminoacetyl)amino)-N~1~-(2-((2-((2-((2-amino-1-methyl-2-oxoethyl)amino)-1-(hydroxymethyl)-2-oxoethyl)amino)-1-methyl-2-oxoethyl)amino)-1-methyl-2-oxoethyl)succinamide
• 2-[(2-aminoacetyl)amino]-N-[2-[[2-[[2-[(2-amino-1-methyl-2-oxo-ethyl)amino]-1-(hydroxymethyl)-2-oxo-ethyl]amino]-1-methyl-2-oxo-ethyl]amino]-1-methyl-2-oxo-ethyl]butanediamide

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.7444	74.44%
Caco-2	-	0.8785	87.85%
Blood Brain Barrier	+	0.5500	55.00%
Human oral bioavailability	+	0.5143	51.43%
Subcellular localzation	Mitochondria	0.5376	53.76%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9347	93.47%
OATP1B3 inhibitior	+	0.9336	93.36%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.9000	90.00%
BSEP inhibitior	-	0.9025	90.25%
P-glycoprotein inhibitior	-	0.4618	46.18%
P-glycoprotein substrate	+	0.6274	62.74%
CYP3A4 substrate	-	0.5055	50.55%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.7969	79.69%
CYP3A4 inhibition	-	0.8931	89.31%
CYP2C9 inhibition	-	0.9460	94.60%
CYP2C19 inhibition	-	0.9178	91.78%
CYP2D6 inhibition	-	0.9498	94.98%
CYP1A2 inhibition	-	0.9268	92.68%
CYP2C8 inhibition	-	0.9344	93.44%
CYP inhibitory promiscuity	-	0.9907	99.07%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.7600	76.00%
Carcinogenicity (trinary)	Non-required	0.6638	66.38%
Eye corrosion	-	0.9417	94.17%
Eye irritation	-	0.9506	95.06%
Skin irritation	-	0.8213	82.13%
Skin corrosion	-	0.9651	96.51%
Ames mutagenesis	-	0.6518	65.18%
Human Ether-a-go-go-Related Gene inhibition	-	0.5707	57.07%
Micronuclear	+	0.5900	59.00%
Hepatotoxicity	-	0.5449	54.49%
skin sensitisation	-	0.9219	92.19%
Respiratory toxicity	+	0.5333	53.33%
Reproductive toxicity	-	0.6778	67.78%
Mitochondrial toxicity	-	0.5875	58.75%
Nephrotoxicity	+	0.4929	49.29%
Acute Oral Toxicity (c)	III	0.6612	66.12%
Estrogen receptor binding	-	0.5000	50.00%
Androgen receptor binding	-	0.5245	52.45%
Thyroid receptor binding	+	0.6465	64.65%
Glucocorticoid receptor binding	+	0.5602	56.02%
Aromatase binding	+	0.5664	56.64%
PPAR gamma	+	0.6361	63.61%
Honey bee toxicity	-	0.9179	91.79%
Biodegradation	-	0.7750	77.50%
Crustacea aquatic toxicity	-	0.8500	85.00%
Fish aquatic toxicity	-	0.9548	95.48%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL1907594	P30926	Neuronal acetylcholine receptor; alpha3/beta4	97.66%	97.23%
CHEMBL1907591	P30926	Neuronal acetylcholine receptor; alpha4/beta4	96.26%	100.00%
CHEMBL2581	P07339	Cathepsin D	94.95%	98.95%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	94.91%	96.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	93.77%	96.09%
CHEMBL2094135	Q96BI3	Gamma-secretase	92.09%	98.05%
CHEMBL230	P35354	Cyclooxygenase-2	91.01%	89.63%
CHEMBL3060	Q9Y345	Glycine transporter 2	91.00%	99.17%
CHEMBL1255126	O15151	Protein Mdm4	90.91%	90.20%
CHEMBL236	P41143	Delta opioid receptor	90.68%	99.35%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	90.62%	97.21%
CHEMBL3837	P07711	Cathepsin L	89.50%	96.61%
CHEMBL2492	P36544	Neuronal acetylcholine receptor protein alpha-7 subunit	88.31%	88.42%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	87.62%	96.47%
CHEMBL3437	Q16853	Amine oxidase, copper containing	87.38%	94.00%
CHEMBL2413	P32246	C-C chemokine receptor type 1	86.79%	89.50%
CHEMBL3286	P00749	Urokinase-type plasminogen activator	86.75%	97.88%
CHEMBL340	P08684	Cytochrome P450 3A4	86.46%	91.19%
CHEMBL3976	Q9UHL4	Dipeptidyl peptidase II	85.92%	92.29%
CHEMBL2885	P07451	Carbonic anhydrase III	85.82%	87.45%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	85.40%	89.34%
CHEMBL3308	P55212	Caspase-6	85.37%	97.56%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	85.08%	96.00%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	84.55%	91.11%
CHEMBL4816	Q9Y243	Serine/threonine-protein kinase AKT3	84.20%	96.28%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	83.39%	94.45%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	83.26%	90.71%
CHEMBL259	P32245	Melanocortin receptor 4	83.05%	95.38%
CHEMBL3176	O43603	Galanin receptor 2	82.90%	98.89%
CHEMBL2973	O75116	Rho-associated protein kinase 2	82.55%	96.73%
CHEMBL2514	O95665	Neurotensin receptor 2	82.44%	100.00%
CHEMBL1795139	Q8IU80	Transmembrane protease serine 6	82.08%	98.33%
CHEMBL5261	Q7L7X3	Serine/threonine-protein kinase TAO1	81.27%	89.33%

Plants that contains it

• Brassica juncea
• Rosa chinensis

Cross-Links

• PubChem: 360126
• NPASS: NPC288404