Cyanopeptolin 1009

Details

• Internal ID: 2b36e056-f52c-44e0-aaec-a1ee9eb3d94c
• Taxonomy: Organic acids and derivatives > Peptidomimetics > Depsipeptides > Cyclic depsipeptides
• IUPAC Name: [3-[[(2S,5S,11S,12S,15S,18S,21R)-8-butan-2-yl-2-[(4-chlorophenyl)methyl]-15-[3-(diaminomethylideneamino)propyl]-21-hydroxy-5-[(4-hydroxyphenyl)methyl]-4,11-dimethyl-3,6,9,13,16,22-hexaoxo-10-oxa-1,4,7,14,17-pentazabicyclo[16.3.1]docosan-12-yl]amino]-2-hydroxy-3-oxopropyl] hydrogen sulfate
• InChI: InChI=1S/C43H60ClN9O15S/c1-5-22(2)34-42(63)68-23(3)35(51-38(59)32(55)21-67-69(64,65)66)39(60)48-28(7-6-18-47-43(45)46)36(57)49-29-16-17-33(56)53(40(29)61)31(20-24-8-12-26(44)13-9-24)41(62)52(4)30(37(58)50-34)19-25-10-14-27(54)15-11-25/h8-15,22-23,28-35,54-56H,5-7,16-21H2,1-4H3,(H,48,60)(H,49,57)(H,50,58)(H,51,59)(H4,45,46,47)(H,64,65,66)/t22?,23-,28-,29-,30-,31-,32?,33+,34?,35-/m0/s1
• InChI Key: UMAGMRJJJXPBOF-LHECNMIUSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₃H₆₀ClN₉O₁₅S
• Molecular Weight: 1010.50 g/mol
• Exact Mass: 1009.3618111 g/mol
• Topological Polar Surface Area (TPSA): 380.00 Ų
• XlogP: 0.30
• Atomic LogP (AlogP): -1.87
• H-Bond Acceptor: 15
• H-Bond Donor: 10
• Rotatable Bonds: 15

Synonyms

• DTXSID101334752

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.6201	62.01%
Caco-2	-	0.8689	86.89%
Blood Brain Barrier	-	0.7750	77.50%
Human oral bioavailability	-	0.6143	61.43%
Subcellular localzation	Lysosomes	0.5094	50.94%
OATP2B1 inhibitior	-	0.8550	85.50%
OATP1B1 inhibitior	+	0.8076	80.76%
OATP1B3 inhibitior	+	0.9302	93.02%
MATE1 inhibitior	-	0.7000	70.00%
OCT2 inhibitior	-	0.7250	72.50%
BSEP inhibitior	+	0.8777	87.77%
P-glycoprotein inhibitior	+	0.7469	74.69%
P-glycoprotein substrate	+	0.8750	87.50%
CYP3A4 substrate	+	0.7465	74.65%
CYP2C9 substrate	-	0.8055	80.55%
CYP2D6 substrate	-	0.8378	83.78%
CYP3A4 inhibition	-	0.7778	77.78%
CYP2C9 inhibition	-	0.6978	69.78%
CYP2C19 inhibition	-	0.6445	64.45%
CYP2D6 inhibition	-	0.8371	83.71%
CYP1A2 inhibition	-	0.7086	70.86%
CYP2C8 inhibition	+	0.7971	79.71%
CYP inhibitory promiscuity	-	0.9238	92.38%
UGT catelyzed	+	0.9000	90.00%
Carcinogenicity (binary)	-	0.5535	55.35%
Carcinogenicity (trinary)	Non-required	0.5459	54.59%
Eye corrosion	-	0.9760	97.60%
Eye irritation	-	0.9045	90.45%
Skin irritation	-	0.7559	75.59%
Skin corrosion	-	0.9102	91.02%
Ames mutagenesis	-	0.5100	51.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.6482	64.82%
Micronuclear	+	0.8800	88.00%
Hepatotoxicity	+	0.5073	50.73%
skin sensitisation	-	0.8240	82.40%
Respiratory toxicity	+	0.8333	83.33%
Reproductive toxicity	+	0.8444	84.44%
Mitochondrial toxicity	+	0.6000	60.00%
Nephrotoxicity	+	0.4893	48.93%
Acute Oral Toxicity (c)	III	0.5759	57.59%
Estrogen receptor binding	+	0.8103	81.03%
Androgen receptor binding	+	0.7248	72.48%
Thyroid receptor binding	+	0.6409	64.09%
Glucocorticoid receptor binding	+	0.5959	59.59%
Aromatase binding	+	0.6375	63.75%
PPAR gamma	+	0.7846	78.46%
Honey bee toxicity	-	0.6713	67.13%
Biodegradation	-	0.8750	87.50%
Crustacea aquatic toxicity	-	0.5752	57.52%
Fish aquatic toxicity	+	0.9629	96.29%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	99.41%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	99.36%	96.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	98.67%	94.45%
CHEMBL4072	P07858	Cathepsin B	98.56%	93.67%
CHEMBL226	P30542	Adenosine A1 receptor	96.14%	95.93%
CHEMBL3837	P07711	Cathepsin L	96.10%	96.61%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	95.90%	91.11%
CHEMBL1907605	P24864	Cyclin-dependent kinase 2/cyclin E1	95.89%	92.88%
CHEMBL4040	P28482	MAP kinase ERK2	95.32%	83.82%
CHEMBL5608	Q16288	NT-3 growth factor receptor	94.21%	95.89%
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	94.13%	96.38%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	93.82%	95.56%
CHEMBL3137262	O60341	LSD1/CoREST complex	92.51%	97.09%
CHEMBL2094135	Q96BI3	Gamma-secretase	91.97%	98.05%
CHEMBL255	P29275	Adenosine A2b receptor	91.88%	98.59%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	91.37%	95.89%
CHEMBL333	P08253	Matrix metalloproteinase-2	91.06%	96.31%
CHEMBL4835	P00338	L-lactate dehydrogenase A chain	90.90%	95.34%
CHEMBL5103	Q969S8	Histone deacetylase 10	90.52%	90.08%
CHEMBL3359	P21462	Formyl peptide receptor 1	90.44%	93.56%
CHEMBL3060	Q9Y345	Glycine transporter 2	89.64%	99.17%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	88.72%	96.90%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	88.41%	97.14%
CHEMBL5852	Q96P65	Pyroglutamylated RFamide peptide receptor	88.29%	85.00%
CHEMBL253	P34972	Cannabinoid CB2 receptor	88.01%	97.25%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	87.95%	90.71%
CHEMBL218	P21554	Cannabinoid CB1 receptor	87.90%	96.61%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	87.86%	86.92%
CHEMBL4588	P22894	Matrix metalloproteinase 8	86.95%	94.66%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	86.94%	95.50%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	86.72%	94.00%
CHEMBL259	P32245	Melanocortin receptor 4	86.08%	95.38%
CHEMBL1907600	Q00535	Cyclin-dependent kinase 5/CDK5 activator 1	85.96%	93.03%
CHEMBL2563	Q9UQL6	Histone deacetylase 5	85.51%	89.67%
CHEMBL2072	P35499	Sodium channel protein type IV alpha subunit	84.58%	92.32%
CHEMBL1293249	Q13887	Kruppel-like factor 5	84.33%	86.33%
CHEMBL1949	P62937	Cyclophilin A	83.74%	98.57%
CHEMBL3401	O75469	Pregnane X receptor	83.64%	94.73%
CHEMBL3384	Q16512	Protein kinase N1	83.23%	80.71%
CHEMBL1163125	O60885	Bromodomain-containing protein 4	81.08%	97.31%
CHEMBL1806	P11388	DNA topoisomerase II alpha	81.01%	89.00%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	80.81%	96.00%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 146684702
• LOTUS: LTS0238173
• wikiData: Q105275455