N-[3-butan-2-yl-6-[(4-methoxyphenyl)methyl]-10,14-dimethyl-16-(2-methylpropyl)-2,5,8,12,15,18-hexaoxo-13-propan-2-yl-11-oxa-1,4,7,14,17,23-hexazabicyclo[17.4.0]tricosan-9-yl]-2-formamido-3-methylbutanamide

Details

• Internal ID: f36ca83b-3cca-4f86-9206-cd7640e8fe8b
• Taxonomy: Organic acids and derivatives > Peptidomimetics > Depsipeptides > Cyclic depsipeptides
• IUPAC Name: N-[3-butan-2-yl-6-[(4-methoxyphenyl)methyl]-10,14-dimethyl-16-(2-methylpropyl)-2,5,8,12,15,18-hexaoxo-13-propan-2-yl-11-oxa-1,4,7,14,17,23-hexazabicyclo[17.4.0]tricosan-9-yl]-2-formamido-3-methylbutanamide
• InChI: InChI=1S/C43H68N8O10/c1-12-26(8)34-42(58)51-32(14-13-19-45-51)38(54)47-31(20-23(2)3)41(57)50(10)36(25(6)7)43(59)61-27(9)35(49-39(55)33(24(4)5)44-22-52)40(56)46-30(37(53)48-34)21-28-15-17-29(60-11)18-16-28/h15-18,22-27,30-36,45H,12-14,19-21H2,1-11H3,(H,44,52)(H,46,56)(H,47,54)(H,48,53)(H,49,55)
• InChI Key: LURGILDDCOKZRE-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₃H₆₈N₈O₁₀
• Molecular Weight: 857.00 g/mol
• Exact Mass: 856.50584040 g/mol
• Topological Polar Surface Area (TPSA): 234.00 Ų
• XlogP: 4.60
• Atomic LogP (AlogP): 0.96
• H-Bond Acceptor: 11
• H-Bond Donor: 6
• Rotatable Bonds: 13

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	-	0.6922	69.22%
Caco-2	-	0.8551	85.51%
Blood Brain Barrier	-	0.8500	85.00%
Human oral bioavailability	-	0.6857	68.57%
Subcellular localzation	Mitochondria	0.4232	42.32%
OATP2B1 inhibitior	-	0.5660	56.60%
OATP1B1 inhibitior	+	0.8069	80.69%
OATP1B3 inhibitior	+	0.9225	92.25%
MATE1 inhibitior	-	0.8600	86.00%
OCT2 inhibitior	-	0.9000	90.00%
BSEP inhibitior	+	0.8875	88.75%
P-glycoprotein inhibitior	+	0.7716	77.16%
P-glycoprotein substrate	+	0.8690	86.90%
CYP3A4 substrate	+	0.7240	72.40%
CYP2C9 substrate	+	0.5905	59.05%
CYP2D6 substrate	-	0.7934	79.34%
CYP3A4 inhibition	-	0.8139	81.39%
CYP2C9 inhibition	-	0.6712	67.12%
CYP2C19 inhibition	-	0.7298	72.98%
CYP2D6 inhibition	-	0.8368	83.68%
CYP1A2 inhibition	-	0.8731	87.31%
CYP2C8 inhibition	+	0.6925	69.25%
CYP inhibitory promiscuity	-	0.9140	91.40%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.8200	82.00%
Carcinogenicity (trinary)	Non-required	0.6100	61.00%
Eye corrosion	-	0.9837	98.37%
Eye irritation	-	0.9112	91.12%
Skin irritation	-	0.7822	78.22%
Skin corrosion	-	0.9328	93.28%
Ames mutagenesis	-	0.6000	60.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.3709	37.09%
Micronuclear	+	0.8400	84.00%
Hepatotoxicity	-	0.5042	50.42%
skin sensitisation	-	0.8613	86.13%
Respiratory toxicity	+	0.7889	78.89%
Reproductive toxicity	+	0.8778	87.78%
Mitochondrial toxicity	+	0.8625	86.25%
Nephrotoxicity	-	0.5771	57.71%
Acute Oral Toxicity (c)	III	0.6591	65.91%
Estrogen receptor binding	+	0.8035	80.35%
Androgen receptor binding	+	0.7068	70.68%
Thyroid receptor binding	+	0.5921	59.21%
Glucocorticoid receptor binding	+	0.6969	69.69%
Aromatase binding	+	0.6223	62.23%
PPAR gamma	+	0.7948	79.48%
Honey bee toxicity	-	0.7015	70.15%
Biodegradation	-	0.7500	75.00%
Crustacea aquatic toxicity	+	0.5100	51.00%
Fish aquatic toxicity	+	0.8697	86.97%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	99.34%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	98.85%	96.09%
CHEMBL4072	P07858	Cathepsin B	98.74%	93.67%
CHEMBL3837	P07711	Cathepsin L	98.17%	96.61%
CHEMBL253	P34972	Cannabinoid CB2 receptor	96.69%	97.25%
CHEMBL333	P08253	Matrix metalloproteinase-2	96.42%	96.31%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	95.07%	95.56%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	94.83%	94.45%
CHEMBL5608	Q16288	NT-3 growth factor receptor	94.76%	95.89%
CHEMBL3137262	O60341	LSD1/CoREST complex	94.32%	97.09%
CHEMBL4588	P22894	Matrix metalloproteinase 8	94.23%	94.66%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	93.45%	93.00%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	91.49%	96.77%
CHEMBL3492	P49721	Proteasome Macropain subunit	91.00%	90.24%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	90.21%	97.14%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	90.00%	85.14%
CHEMBL3392948	Q9NP59	Solute carrier family 40 member 1	89.33%	95.00%
CHEMBL5103	Q969S8	Histone deacetylase 10	89.14%	90.08%
CHEMBL283	P08254	Matrix metalloproteinase 3	88.45%	97.29%
CHEMBL5469	Q14289	Protein tyrosine kinase 2 beta	88.17%	91.03%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	87.95%	91.11%
CHEMBL4073	P09237	Matrix metalloproteinase 7	87.86%	97.56%
CHEMBL3060	Q9Y345	Glycine transporter 2	87.57%	99.17%
CHEMBL226	P30542	Adenosine A1 receptor	87.44%	95.93%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	85.85%	92.62%
CHEMBL4051	P13569	Cystic fibrosis transmembrane conductance regulator	85.61%	95.71%
CHEMBL4895	P30530	Tyrosine-protein kinase receptor UFO	85.34%	90.95%
CHEMBL255	P29275	Adenosine A2b receptor	85.23%	98.59%
CHEMBL321	P14780	Matrix metalloproteinase 9	85.12%	92.12%
CHEMBL4616	Q92847	Ghrelin receptor	84.39%	92.00%
CHEMBL1949	P62937	Cyclophilin A	84.28%	98.57%
CHEMBL1293249	Q13887	Kruppel-like factor 5	83.17%	86.33%
CHEMBL1801	P00747	Plasminogen	82.03%	92.44%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	81.55%	95.89%
CHEMBL2693	Q9UIQ6	Cystinyl aminopeptidase	81.46%	97.64%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 162849875
• LOTUS: LTS0270705
• wikiData: Q104171343