A-54145 B1

Details

• Internal ID: ee32e1b5-2ce5-4448-bda4-dad92d48c425
• Taxonomy: Organic acids and derivatives > Peptidomimetics > Depsipeptides > Cyclic depsipeptides
• IUPAC Name: (4R)-5-[[(2S,3R)-4-amino-1-[[(3S,6S,9R,15S,18R,21S,24S,30S,31R)-18-(4-aminobutyl)-9-(2-amino-2-oxoethyl)-3-[(2S)-butan-2-yl]-15-[(R)-carboxy(methoxy)methyl]-21-(carboxymethyl)-6-[(2R)-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]-3-hydroxy-1,4-dioxobutan-2-yl]amino]-4-[[(2S)-3-(1H-indol-3-yl)-2-(8-methylnonanoylamino)propanoyl]amino]-5-oxopentanoic acid
• InChI: InChI=1S/C73H111N17O27/c1-10-35(4)55-73(115)117-38(7)56(87-70(111)57(59(101)61(76)102)88-64(105)43(24-25-51(95)96)83-65(106)44(28-39-31-77-41-21-16-15-20-40(39)41)80-48(92)23-14-12-11-13-19-34(2)3)71(112)90(8)33-50(94)79-37(6)62(103)84-46(30-53(99)100)66(107)82-42(22-17-18-26-74)63(104)89-58(60(116-9)72(113)114)68(109)78-32-49(93)81-45(29-47(75)91)67(108)85-54(69(110)86-55)36(5)27-52(97)98/h15-16,20-21,31,34-38,42-46,54-60,77,101H,10-14,17-19,22-30,32-33,74H2,1-9H3,(H2,75,91)(H2,76,102)(H,78,109)(H,79,94)(H,80,92)(H,81,93)(H,82,107)(H,83,106)(H,84,103)(H,85,108)(H,86,110)(H,87,111)(H,88,105)(H,89,104)(H,95,96)(H,97,98)(H,99,100)(H,113,114)/t35-,36+,37-,38+,42+,43+,44-,45+,46-,54-,55-,56-,57-,58-,59+,60+/m0/s1
• InChI Key: CBNVAXBNVYSAHR-KRNKDTLPSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₇₃H₁₁₁N₁₇O₂₇
• Molecular Weight: 1658.80 g/mol
• Exact Mass: 1657.78353133 g/mol
• Topological Polar Surface Area (TPSA): 702.00 Ų
• XlogP: -5.00
• Atomic LogP (AlogP): -5.97
• H-Bond Acceptor: 24
• H-Bond Donor: 21
• Rotatable Bonds: 37

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.6835	68.35%
Caco-2	-	0.8613	86.13%
Blood Brain Barrier	-	0.9500	95.00%
Human oral bioavailability	-	0.6143	61.43%
Subcellular localzation	Lysosomes	0.5651	56.51%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8099	80.99%
OATP1B3 inhibitior	+	0.9159	91.59%
MATE1 inhibitior	-	0.7609	76.09%
OCT2 inhibitior	-	0.9500	95.00%
BSEP inhibitior	+	0.9632	96.32%
P-glycoprotein inhibitior	+	0.7418	74.18%
P-glycoprotein substrate	+	0.8815	88.15%
CYP3A4 substrate	+	0.7606	76.06%
CYP2C9 substrate	-	0.7932	79.32%
CYP2D6 substrate	-	0.8017	80.17%
CYP3A4 inhibition	-	0.7250	72.50%
CYP2C9 inhibition	-	0.8232	82.32%
CYP2C19 inhibition	-	0.8574	85.74%
CYP2D6 inhibition	-	0.9122	91.22%
CYP1A2 inhibition	-	0.9276	92.76%
CYP2C8 inhibition	+	0.8452	84.52%
CYP inhibitory promiscuity	-	0.9290	92.90%
UGT catelyzed	-	0.5000	50.00%
Carcinogenicity (binary)	-	0.8700	87.00%
Carcinogenicity (trinary)	Non-required	0.5992	59.92%
Eye corrosion	-	0.9877	98.77%
Eye irritation	-	0.8953	89.53%
Skin irritation	-	0.7729	77.29%
Skin corrosion	-	0.9259	92.59%
Ames mutagenesis	-	0.8037	80.37%
Human Ether-a-go-go-Related Gene inhibition	+	0.7093	70.93%
Micronuclear	+	0.8100	81.00%
Hepatotoxicity	-	0.6624	66.24%
skin sensitisation	-	0.8824	88.24%
Respiratory toxicity	+	0.7222	72.22%
Reproductive toxicity	+	1.0000	100.00%
Mitochondrial toxicity	+	0.9625	96.25%
Nephrotoxicity	+	0.5435	54.35%
Acute Oral Toxicity (c)	III	0.5579	55.79%
Estrogen receptor binding	-	0.5460	54.60%
Androgen receptor binding	+	0.7267	72.67%
Thyroid receptor binding	+	0.8002	80.02%
Glucocorticoid receptor binding	+	0.8442	84.42%
Aromatase binding	+	0.8175	81.75%
PPAR gamma	+	0.7734	77.34%
Honey bee toxicity	-	0.6077	60.77%
Biodegradation	-	0.8500	85.00%
Crustacea aquatic toxicity	-	0.6100	61.00%
Fish aquatic toxicity	+	0.7879	78.79%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	99.85%	98.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	99.82%	91.11%
CHEMBL3837	P07711	Cathepsin L	99.46%	96.61%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	99.40%	96.09%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	98.65%	85.14%
CHEMBL3060	Q9Y345	Glycine transporter 2	97.94%	99.17%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	97.22%	95.56%
CHEMBL2492	P36544	Neuronal acetylcholine receptor protein alpha-7 subunit	96.45%	88.42%
CHEMBL2094135	Q96BI3	Gamma-secretase	96.13%	98.05%
CHEMBL1255126	O15151	Protein Mdm4	95.92%	90.20%
CHEMBL2693	Q9UIQ6	Cystinyl aminopeptidase	95.68%	97.64%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	95.62%	94.45%
CHEMBL4296	Q15858	Sodium channel protein type IX alpha subunit	95.60%	96.11%
CHEMBL4040	P28482	MAP kinase ERK2	95.07%	83.82%
CHEMBL3137262	O60341	LSD1/CoREST complex	93.35%	97.09%
CHEMBL5103	Q969S8	Histone deacetylase 10	93.31%	90.08%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	93.17%	97.14%
CHEMBL3392948	Q9NP59	Solute carrier family 40 member 1	92.85%	95.00%
CHEMBL2107	P61073	C-X-C chemokine receptor type 4	92.50%	93.10%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	91.95%	93.00%
CHEMBL5043	Q6P179	Endoplasmic reticulum aminopeptidase 2	91.60%	91.81%
CHEMBL2069156	Q14145	Kelch-like ECH-associated protein 1	91.37%	82.38%
CHEMBL4816	Q9Y243	Serine/threonine-protein kinase AKT3	91.03%	96.28%
CHEMBL1937	Q92769	Histone deacetylase 2	91.00%	94.75%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	90.85%	96.90%
CHEMBL213	P08588	Beta-1 adrenergic receptor	90.64%	95.56%
CHEMBL1795139	Q8IU80	Transmembrane protease serine 6	90.38%	98.33%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	90.26%	99.23%
CHEMBL225	P28335	Serotonin 2c (5-HT2c) receptor	90.19%	89.62%
CHEMBL3192	Q9BY41	Histone deacetylase 8	89.99%	93.99%
CHEMBL4071	P08311	Cathepsin G	89.72%	94.64%
CHEMBL2413	P32246	C-C chemokine receptor type 1	89.48%	89.50%
CHEMBL2072	P35499	Sodium channel protein type IV alpha subunit	88.98%	92.32%
CHEMBL1744525	P43490	Nicotinamide phosphoribosyltransferase	87.78%	96.25%
CHEMBL2535	P11166	Glucose transporter	87.70%	98.75%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	87.63%	96.47%
CHEMBL1293249	Q13887	Kruppel-like factor 5	87.50%	86.33%
CHEMBL1949	P62937	Cyclophilin A	86.96%	98.57%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	86.12%	96.00%
CHEMBL1907594	P30926	Neuronal acetylcholine receptor; alpha3/beta4	85.90%	97.23%
CHEMBL4801	P29466	Caspase-1	85.81%	96.85%
CHEMBL4588	P22894	Matrix metalloproteinase 8	85.42%	94.66%
CHEMBL3310	Q96DB2	Histone deacetylase 11	84.68%	88.56%
CHEMBL3776	Q14790	Caspase-8	84.44%	97.06%
CHEMBL1806	P11388	DNA topoisomerase II alpha	84.39%	89.00%
CHEMBL1781	P11387	DNA topoisomerase I	83.97%	97.00%
CHEMBL333	P08253	Matrix metalloproteinase-2	82.47%	96.31%
CHEMBL5608	Q16288	NT-3 growth factor receptor	82.28%	95.89%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	82.16%	99.15%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	81.89%	95.50%
CHEMBL222	P23975	Norepinephrine transporter	81.86%	96.06%
CHEMBL4581	P52732	Kinesin-like protein 1	80.77%	93.18%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 132521888
• LOTUS: LTS0015525
• wikiData: Q104952553