CB-182363

Details

• Internal ID: 810892e7-b19d-4549-8682-7cf296e71c22
• Taxonomy: Organic acids and derivatives > Peptidomimetics > Depsipeptides > Cyclic depsipeptides
• IUPAC Name: (4R)-5-[[(2S)-4-amino-1-[[(3S,9R,15S,18R,21S,24S,30S,31R)-18-(4-aminobutyl)-9-(2-amino-2-oxoethyl)-3-butan-2-yl-15-[carboxy(methoxy)methyl]-21-(carboxymethyl)-6-(1-carboxypropan-2-yl)-24,28,31-trimethyl-2,5,8,11,14,17,20,23,26,29-decaoxo-1-oxa-4,7,10,13,16,19,22,25,28-nonazacyclohentriacont-30-yl]amino]-1,4-dioxobutan-2-yl]amino]-4-[[(2S)-3-(1H-indol-3-yl)-2-(8-methyldecanoylamino)propanoyl]amino]-5-oxopentanoic acid
• InChI: InChI=1S/C74H113N17O26/c1-10-36(3)20-14-12-13-15-24-52(94)81-46(29-41-33-78-43-22-17-16-21-42(41)43)66(106)84-45(25-26-55(97)98)64(104)86-48(31-51(77)93)69(109)89-60-40(7)117-74(115)59(37(4)11-2)88-71(111)58(38(5)28-56(99)100)87-68(108)47(30-50(76)92)82-53(95)34-79-70(110)61(62(116-9)73(113)114)90-65(105)44(23-18-19-27-75)83-67(107)49(32-57(101)102)85-63(103)39(6)80-54(96)35-91(8)72(60)112/h16-17,21-22,33,36-40,44-49,58-62,78H,10-15,18-20,23-32,34-35,75H2,1-9H3,(H2,76,92)(H2,77,93)(H,79,110)(H,80,96)(H,81,94)(H,82,95)(H,83,107)(H,84,106)(H,85,103)(H,86,104)(H,87,108)(H,88,111)(H,89,109)(H,90,105)(H,97,98)(H,99,100)(H,101,102)(H,113,114)/t36?,37?,38?,39-,40+,44+,45+,46-,47+,48-,49-,58?,59-,60-,61-,62?/m0/s1
• InChI Key: JGYJZDLLRNTHMO-RCSGEYOBSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₇₄H₁₁₃N₁₇O₂₆
• Molecular Weight: 1656.80 g/mol
• Exact Mass: 1655.80426678 g/mol
• Topological Polar Surface Area (TPSA): 682.00 Ų
• XlogP: -4.50
• Atomic LogP (AlogP): -4.55
• H-Bond Acceptor: 23
• H-Bond Donor: 20
• Rotatable Bonds: 38

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.6058	60.58%
Caco-2	-	0.8613	86.13%
Blood Brain Barrier	-	0.9000	90.00%
Human oral bioavailability	-	0.6714	67.14%
Subcellular localzation	Lysosomes	0.4976	49.76%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8102	81.02%
OATP1B3 inhibitior	+	0.9161	91.61%
MATE1 inhibitior	-	0.8209	82.09%
OCT2 inhibitior	-	0.9500	95.00%
BSEP inhibitior	+	0.9652	96.52%
P-glycoprotein inhibitior	+	0.7418	74.18%
P-glycoprotein substrate	+	0.8803	88.03%
CYP3A4 substrate	+	0.7591	75.91%
CYP2C9 substrate	-	0.8041	80.41%
CYP2D6 substrate	-	0.8173	81.73%
CYP3A4 inhibition	-	0.8048	80.48%
CYP2C9 inhibition	-	0.8365	83.65%
CYP2C19 inhibition	-	0.8880	88.80%
CYP2D6 inhibition	-	0.8978	89.78%
CYP1A2 inhibition	-	0.9191	91.91%
CYP2C8 inhibition	+	0.8381	83.81%
CYP inhibitory promiscuity	-	0.9291	92.91%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.8900	89.00%
Carcinogenicity (trinary)	Non-required	0.5993	59.93%
Eye corrosion	-	0.9882	98.82%
Eye irritation	-	0.8953	89.53%
Skin irritation	-	0.7735	77.35%
Skin corrosion	-	0.9315	93.15%
Ames mutagenesis	-	0.7737	77.37%
Human Ether-a-go-go-Related Gene inhibition	+	0.7049	70.49%
Micronuclear	+	0.8300	83.00%
Hepatotoxicity	-	0.6802	68.02%
skin sensitisation	-	0.8872	88.72%
Respiratory toxicity	+	0.7444	74.44%
Reproductive toxicity	+	0.9889	98.89%
Mitochondrial toxicity	+	0.9375	93.75%
Nephrotoxicity	+	0.6898	68.98%
Acute Oral Toxicity (c)	III	0.5594	55.94%
Estrogen receptor binding	-	0.5413	54.13%
Androgen receptor binding	+	0.7289	72.89%
Thyroid receptor binding	+	0.8044	80.44%
Glucocorticoid receptor binding	+	0.8410	84.10%
Aromatase binding	+	0.8231	82.31%
PPAR gamma	+	0.7725	77.25%
Honey bee toxicity	-	0.6096	60.96%
Biodegradation	-	0.8500	85.00%
Crustacea aquatic toxicity	-	0.5300	53.00%
Fish aquatic toxicity	+	0.7189	71.89%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	99.76%	91.11%
CHEMBL2581	P07339	Cathepsin D	99.73%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	99.59%	96.09%
CHEMBL3837	P07711	Cathepsin L	98.98%	96.61%
CHEMBL3060	Q9Y345	Glycine transporter 2	97.79%	99.17%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	97.59%	95.56%
CHEMBL2107	P61073	C-X-C chemokine receptor type 4	95.41%	93.10%
CHEMBL1255126	O15151	Protein Mdm4	94.66%	90.20%
CHEMBL4296	Q15858	Sodium channel protein type IX alpha subunit	94.29%	96.11%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	94.21%	94.45%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	94.17%	85.14%
CHEMBL2693	Q9UIQ6	Cystinyl aminopeptidase	93.55%	97.64%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	92.57%	97.14%
CHEMBL2094135	Q96BI3	Gamma-secretase	92.49%	98.05%
CHEMBL2069156	Q14145	Kelch-like ECH-associated protein 1	92.27%	82.38%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	92.11%	93.00%
CHEMBL5103	Q969S8	Histone deacetylase 10	91.97%	90.08%
CHEMBL3137262	O60341	LSD1/CoREST complex	91.62%	97.09%
CHEMBL3192	Q9BY41	Histone deacetylase 8	91.40%	93.99%
CHEMBL3392948	Q9NP59	Solute carrier family 40 member 1	91.16%	95.00%
CHEMBL4040	P28482	MAP kinase ERK2	90.47%	83.82%
CHEMBL2492	P36544	Neuronal acetylcholine receptor protein alpha-7 subunit	90.40%	88.42%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	90.15%	96.90%
CHEMBL1795139	Q8IU80	Transmembrane protease serine 6	89.72%	98.33%
CHEMBL4816	Q9Y243	Serine/threonine-protein kinase AKT3	89.55%	96.28%
CHEMBL1937	Q92769	Histone deacetylase 2	89.18%	94.75%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	88.78%	99.23%
CHEMBL2413	P32246	C-C chemokine receptor type 1	88.05%	89.50%
CHEMBL2072	P35499	Sodium channel protein type IV alpha subunit	87.00%	92.32%
CHEMBL1907594	P30926	Neuronal acetylcholine receptor; alpha3/beta4	86.91%	97.23%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	86.85%	96.47%
CHEMBL2535	P11166	Glucose transporter	86.72%	98.75%
CHEMBL225	P28335	Serotonin 2c (5-HT2c) receptor	86.12%	89.62%
CHEMBL1293249	Q13887	Kruppel-like factor 5	86.05%	86.33%
CHEMBL5043	Q6P179	Endoplasmic reticulum aminopeptidase 2	85.86%	91.81%
CHEMBL4588	P22894	Matrix metalloproteinase 8	84.95%	94.66%
CHEMBL1781	P11387	DNA topoisomerase I	84.63%	97.00%
CHEMBL213	P08588	Beta-1 adrenergic receptor	84.50%	95.56%
CHEMBL221	P23219	Cyclooxygenase-1	84.28%	90.17%
CHEMBL1949	P62937	Cyclophilin A	83.63%	98.57%
CHEMBL3713062	P10646	Tissue factor pathway inhibitor	83.18%	97.33%
CHEMBL255	P29275	Adenosine A2b receptor	83.04%	98.59%
CHEMBL4071	P08311	Cathepsin G	82.61%	94.64%
CHEMBL1744525	P43490	Nicotinamide phosphoribosyltransferase	82.48%	96.25%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	82.08%	95.50%
CHEMBL3310	Q96DB2	Histone deacetylase 11	81.70%	88.56%
CHEMBL4101	P17612	cAMP-dependent protein kinase alpha-catalytic subunit	81.20%	82.86%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	81.01%	96.00%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	80.80%	99.15%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 139586588
• LOTUS: LTS0207393
• wikiData: Q77509862