N-[3-ethyl-24-hydroxy-13,16-bis(2-methylpropyl)-5,11,14,17,20-pentaoxo-6,12,15,18-tetrazatricyclo[19.3.1.06,10]pentacosa-1(24),21(25),22-trien-4-yl]-5-oxopyrrolidine-2-carboxamide

Details

• Internal ID: 398ab093-99f9-4b26-8b37-fceea802256e
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Oligopeptides
• IUPAC Name: N-[3-ethyl-24-hydroxy-13,16-bis(2-methylpropyl)-5,11,14,17,20-pentaoxo-6,12,15,18-tetrazatricyclo[19.3.1.06,10]pentacosa-1(24),21(25),22-trien-4-yl]-5-oxopyrrolidine-2-carboxamide
• SMILES (Canonical): CCC1CC2=C(C=CC(=C2)C(=O)CNC(=O)C(NC(=O)C(NC(=O)C3CCCN3C(=O)C1NC(=O)C4CCC(=O)N4)CC(C)C)CC(C)C)O
• SMILES (Isomeric): CCC1CC2=C(C=CC(=C2)C(=O)CNC(=O)C(NC(=O)C(NC(=O)C3CCCN3C(=O)C1NC(=O)C4CCC(=O)N4)CC(C)C)CC(C)C)O
• InChI: InChI=1S/C36H52N6O8/c1-6-21-16-23-17-22(9-11-28(23)43)29(44)18-37-32(46)25(14-19(2)3)39-34(48)26(15-20(4)5)40-35(49)27-8-7-13-42(27)36(50)31(21)41-33(47)24-10-12-30(45)38-24/h9,11,17,19-21,24-27,31,43H,6-8,10,12-16,18H2,1-5H3,(H,37,46)(H,38,45)(H,39,48)(H,40,49)(H,41,47)
• InChI Key: JUKVVIWIAJNXDN-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₆H₅₂N₆O₈
• Molecular Weight: 696.80 g/mol
• Exact Mass: 696.38466264 g/mol
• Topological Polar Surface Area (TPSA): 203.00 Ų
• XlogP: 2.90
• Atomic LogP (AlogP): 1.09
• H-Bond Acceptor: 8
• H-Bond Donor: 6
• Rotatable Bonds: 7

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9424	94.24%
Caco-2	-	0.8676	86.76%
Blood Brain Barrier	-	0.8000	80.00%
Human oral bioavailability	-	0.5143	51.43%
Subcellular localzation	Mitochondria	0.6242	62.42%
OATP2B1 inhibitior	-	0.5748	57.48%
OATP1B1 inhibitior	+	0.8488	84.88%
OATP1B3 inhibitior	+	0.9291	92.91%
MATE1 inhibitior	-	0.8600	86.00%
OCT2 inhibitior	-	0.8000	80.00%
BSEP inhibitior	+	0.8450	84.50%
P-glycoprotein inhibitior	+	0.7572	75.72%
P-glycoprotein substrate	+	0.8513	85.13%
CYP3A4 substrate	+	0.6787	67.87%
CYP2C9 substrate	+	0.5936	59.36%
CYP2D6 substrate	-	0.8317	83.17%
CYP3A4 inhibition	-	0.9100	91.00%
CYP2C9 inhibition	-	0.9037	90.37%
CYP2C19 inhibition	-	0.7978	79.78%
CYP2D6 inhibition	-	0.8673	86.73%
CYP1A2 inhibition	-	0.9662	96.62%
CYP2C8 inhibition	+	0.6779	67.79%
CYP inhibitory promiscuity	-	0.9614	96.14%
UGT catelyzed	-	0.5000	50.00%
Carcinogenicity (binary)	-	0.8000	80.00%
Carcinogenicity (trinary)	Non-required	0.6812	68.12%
Eye corrosion	-	0.9905	99.05%
Eye irritation	-	0.9242	92.42%
Skin irritation	-	0.7811	78.11%
Skin corrosion	-	0.9185	91.85%
Ames mutagenesis	-	0.6700	67.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4938	49.38%
Micronuclear	+	0.8400	84.00%
Hepatotoxicity	+	0.6803	68.03%
skin sensitisation	-	0.8858	88.58%
Respiratory toxicity	+	0.8111	81.11%
Reproductive toxicity	+	0.9222	92.22%
Mitochondrial toxicity	+	0.8875	88.75%
Nephrotoxicity	-	0.8182	81.82%
Acute Oral Toxicity (c)	III	0.6665	66.65%
Estrogen receptor binding	+	0.7639	76.39%
Androgen receptor binding	+	0.6282	62.82%
Thyroid receptor binding	+	0.5423	54.23%
Glucocorticoid receptor binding	+	0.6571	65.71%
Aromatase binding	+	0.6351	63.51%
PPAR gamma	+	0.7393	73.93%
Honey bee toxicity	-	0.8017	80.17%
Biodegradation	-	0.8000	80.00%
Crustacea aquatic toxicity	-	0.6200	62.00%
Fish aquatic toxicity	+	0.9023	90.23%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	99.75%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	99.25%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	97.91%	91.11%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	97.85%	85.14%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	95.85%	90.71%
CHEMBL5469	Q14289	Protein tyrosine kinase 2 beta	95.15%	91.03%
CHEMBL4040	P28482	MAP kinase ERK2	94.81%	83.82%
CHEMBL3524	P56524	Histone deacetylase 4	94.51%	92.97%
CHEMBL1937	Q92769	Histone deacetylase 2	92.84%	94.75%
CHEMBL333	P08253	Matrix metalloproteinase-2	91.48%	96.31%
CHEMBL5608	Q16288	NT-3 growth factor receptor	91.29%	95.89%
CHEMBL236	P41143	Delta opioid receptor	90.93%	99.35%
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	90.59%	96.38%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	90.53%	94.45%
CHEMBL2041	P07949	Tyrosine-protein kinase receptor RET	89.90%	91.79%
CHEMBL4208	P20618	Proteasome component C5	89.35%	90.00%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	88.75%	94.33%
CHEMBL1907600	Q00535	Cyclin-dependent kinase 5/CDK5 activator 1	88.56%	93.03%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	87.89%	99.15%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	87.75%	97.14%
CHEMBL1293249	Q13887	Kruppel-like factor 5	87.60%	86.33%
CHEMBL213	P08588	Beta-1 adrenergic receptor	87.41%	95.56%
CHEMBL5203	P33316	dUTP pyrophosphatase	86.50%	99.18%
CHEMBL1806	P11388	DNA topoisomerase II alpha	85.80%	89.00%
CHEMBL2693	Q9UIQ6	Cystinyl aminopeptidase	85.46%	97.64%
CHEMBL3351	Q13085	Acetyl-CoA carboxylase 1	85.41%	93.04%
CHEMBL5966	P55899	IgG receptor FcRn large subunit p51	85.26%	90.93%
CHEMBL3192	Q9BY41	Histone deacetylase 8	84.82%	93.99%
CHEMBL261	P00915	Carbonic anhydrase I	84.52%	96.76%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	83.96%	95.56%
CHEMBL3691	Q13822	Autotaxin	83.14%	96.39%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	83.13%	99.23%
CHEMBL5103	Q969S8	Histone deacetylase 10	83.03%	90.08%
CHEMBL3830	Q2M2I8	Adaptor-associated kinase	82.45%	83.10%
CHEMBL6175	Q9H3R0	Lysine-specific demethylase 4C	82.30%	96.69%
CHEMBL217	P14416	Dopamine D2 receptor	81.98%	95.62%
CHEMBL3137262	O60341	LSD1/CoREST complex	80.74%	97.09%
CHEMBL2781	P19634	Sodium/hydrogen exchanger 1	80.45%	90.24%
CHEMBL255	P29275	Adenosine A2b receptor	80.36%	98.59%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	80.36%	95.50%

Plants that contains it

• Hibiscus syriacus

Cross-Links

• PubChem: 85229056
• LOTUS: LTS0148986
• wikiData: Q105135309