N-[15-(2-amino-2-oxoethyl)-9-benzyl-18-(3-chlorobutan-2-yl)-28-hydroxy-12-(1-hydroxyethyl)-22,24,30-trimethyl-2,5,8,11,14,17,20,23,26-nonaoxo-3,21-dipropyl-1-oxa-4,7,10,13,16,19,22,25-octazacyclotriacont-29-yl]-2-formamido-4-methylpentanamide

Details

• Internal ID: bcbf86f4-f452-406d-b145-ff3fe13423a8
• Taxonomy: Organic acids and derivatives > Peptidomimetics > Depsipeptides > Cyclic depsipeptides
• IUPAC Name: N-[15-(2-amino-2-oxoethyl)-9-benzyl-18-(3-chlorobutan-2-yl)-28-hydroxy-12-(1-hydroxyethyl)-22,24,30-trimethyl-2,5,8,11,14,17,20,23,26-nonaoxo-3,21-dipropyl-1-oxa-4,7,10,13,16,19,22,25-octazacyclotriacont-29-yl]-2-formamido-4-methylpentanamide
• InChI: InChI=1S/C52H82ClN11O15/c1-11-16-33-52(78)79-31(9)44(63-46(72)34(56-25-65)20-26(3)4)38(67)23-40(69)57-29(7)51(77)64(10)37(17-12-2)48(74)61-42(27(5)28(6)53)49(75)60-36(22-39(54)68)47(73)62-43(30(8)66)50(76)59-35(21-32-18-14-13-15-19-32)45(71)55-24-41(70)58-33/h13-15,18-19,25-31,33-38,42-44,66-67H,11-12,16-17,20-24H2,1-10H3,(H2,54,68)(H,55,71)(H,56,65)(H,57,69)(H,58,70)(H,59,76)(H,60,75)(H,61,74)(H,62,73)(H,63,72)
• InChI Key: JKJFLNUKQVXKOI-UHFFFAOYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₅₂H₈₂ClN₁₁O₁₅
• Molecular Weight: 1136.70 g/mol
• Exact Mass: 1135.5680386 g/mol
• Topological Polar Surface Area (TPSA): 392.00 Ų
• XlogP: 1.10
• Atomic LogP (AlogP): -2.44
• H-Bond Acceptor: 15
• H-Bond Donor: 12
• Rotatable Bonds: 17

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.6481	64.81%
Caco-2	-	0.8651	86.51%
Blood Brain Barrier	-	0.9250	92.50%
Human oral bioavailability	-	0.6000	60.00%
Subcellular localzation	Lysosomes	0.5599	55.99%
OATP2B1 inhibitior	-	0.8560	85.60%
OATP1B1 inhibitior	+	0.8017	80.17%
OATP1B3 inhibitior	+	0.9021	90.21%
MATE1 inhibitior	-	0.8600	86.00%
OCT2 inhibitior	-	0.9750	97.50%
BSEP inhibitior	+	0.9388	93.88%
P-glycoprotein inhibitior	+	0.7423	74.23%
P-glycoprotein substrate	+	0.8955	89.55%
CYP3A4 substrate	+	0.7375	73.75%
CYP2C9 substrate	-	0.8007	80.07%
CYP2D6 substrate	-	0.8324	83.24%
CYP3A4 inhibition	+	0.5000	50.00%
CYP2C9 inhibition	-	0.8625	86.25%
CYP2C19 inhibition	-	0.8086	80.86%
CYP2D6 inhibition	-	0.8872	88.72%
CYP1A2 inhibition	-	0.8895	88.95%
CYP2C8 inhibition	+	0.7544	75.44%
CYP inhibitory promiscuity	-	0.9672	96.72%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.7400	74.00%
Carcinogenicity (trinary)	Non-required	0.5991	59.91%
Eye corrosion	-	0.9858	98.58%
Eye irritation	-	0.8990	89.90%
Skin irritation	-	0.7764	77.64%
Skin corrosion	-	0.9166	91.66%
Ames mutagenesis	-	0.5400	54.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.6700	67.00%
Micronuclear	+	0.8800	88.00%
Hepatotoxicity	-	0.5416	54.16%
skin sensitisation	-	0.8515	85.15%
Respiratory toxicity	+	0.8444	84.44%
Reproductive toxicity	+	0.8778	87.78%
Mitochondrial toxicity	+	0.8000	80.00%
Nephrotoxicity	+	0.4701	47.01%
Acute Oral Toxicity (c)	III	0.6167	61.67%
Estrogen receptor binding	+	0.7868	78.68%
Androgen receptor binding	+	0.7030	70.30%
Thyroid receptor binding	+	0.5884	58.84%
Glucocorticoid receptor binding	+	0.6656	66.56%
Aromatase binding	+	0.6570	65.70%
PPAR gamma	+	0.8072	80.72%
Honey bee toxicity	-	0.6649	66.49%
Biodegradation	-	0.8250	82.50%
Crustacea aquatic toxicity	-	0.6200	62.00%
Fish aquatic toxicity	+	0.7420	74.20%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	99.91%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	99.51%	96.09%
CHEMBL221	P23219	Cyclooxygenase-1	98.86%	90.17%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	98.83%	85.14%
CHEMBL3837	P07711	Cathepsin L	98.79%	96.61%
CHEMBL4040	P28482	MAP kinase ERK2	98.41%	83.82%
CHEMBL2693	Q9UIQ6	Cystinyl aminopeptidase	98.34%	97.64%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	96.65%	94.45%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	94.58%	97.14%
CHEMBL1801	P00747	Plasminogen	92.68%	92.44%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	91.35%	95.50%
CHEMBL255	P29275	Adenosine A2b receptor	90.68%	98.59%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	90.64%	91.11%
CHEMBL3359	P21462	Formyl peptide receptor 1	89.77%	93.56%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	89.74%	95.56%
CHEMBL2094135	Q96BI3	Gamma-secretase	88.91%	98.05%
CHEMBL253	P34972	Cannabinoid CB2 receptor	88.68%	97.25%
CHEMBL5103	Q969S8	Histone deacetylase 10	88.11%	90.08%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	87.91%	93.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	87.90%	86.33%
CHEMBL3392948	Q9NP59	Solute carrier family 40 member 1	87.69%	95.00%
CHEMBL5608	Q16288	NT-3 growth factor receptor	87.47%	95.89%
CHEMBL4071	P08311	Cathepsin G	86.22%	94.64%
CHEMBL4462	Q8IXJ6	NAD-dependent deacetylase sirtuin 2	86.18%	90.24%
CHEMBL1806	P11388	DNA topoisomerase II alpha	86.17%	89.00%
CHEMBL5966	P55899	IgG receptor FcRn large subunit p51	85.87%	90.93%
CHEMBL3891	P07384	Calpain 1	84.82%	93.04%
CHEMBL1795139	Q8IU80	Transmembrane protease serine 6	84.25%	98.33%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	82.90%	96.90%
CHEMBL3060	Q9Y345	Glycine transporter 2	82.89%	99.17%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	82.62%	96.47%
CHEMBL2335	P42785	Lysosomal Pro-X carboxypeptidase	82.54%	100.00%
CHEMBL3401	O75469	Pregnane X receptor	82.40%	94.73%
CHEMBL1949	P62937	Cyclophilin A	81.98%	98.57%
CHEMBL1907600	Q00535	Cyclin-dependent kinase 5/CDK5 activator 1	81.49%	93.03%
CHEMBL2413	P32246	C-C chemokine receptor type 1	81.34%	89.50%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	81.33%	95.89%
CHEMBL4227	P25090	Lipoxin A4 receptor	81.15%	100.00%
CHEMBL226	P30542	Adenosine A1 receptor	80.39%	95.93%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 73837179
• LOTUS: LTS0202403
• wikiData: Q105130273