Cyanopeptolin CB071

Details

• Internal ID: 69361955-2842-4efd-aa7b-fa12fae9ae05
• Taxonomy: Organic acids and derivatives > Peptidomimetics > Depsipeptides > Cyclic depsipeptides
• IUPAC Name: 5-[[2-butan-2-yl-5-[(3-chloro-4-methoxyphenyl)methyl]-15-[3-(diaminomethylideneamino)propyl]-21-hydroxy-4,11-dimethyl-3,6,9,13,16,22-hexaoxo-8-propan-2-yl-10-oxa-1,4,7,14,17-pentazabicyclo[16.3.1]docosan-12-yl]amino]-4-(hexanoylamino)-5-oxopentanoic acid
• InChI: InChI=1S/C48H75ClN10O13/c1-9-11-12-15-35(60)53-31(18-21-37(62)63)42(65)57-39-27(6)72-47(70)38(25(3)4)56-43(66)33(24-28-16-19-34(71-8)29(49)23-28)58(7)46(69)40(26(5)10-2)59-36(61)20-17-32(45(59)68)55-41(64)30(54-44(39)67)14-13-22-52-48(50)51/h16,19,23,25-27,30-33,36,38-40,61H,9-15,17-18,20-22,24H2,1-8H3,(H,53,60)(H,54,67)(H,55,64)(H,56,66)(H,57,65)(H,62,63)(H4,50,51,52)
• InChI Key: NCIYGUIDUVAJPC-UHFFFAOYSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₄₈H₇₅ClN₁₀O₁₃
• Molecular Weight: 1035.60 g/mol
• Exact Mass: 1034.5203602 g/mol
• Topological Polar Surface Area (TPSA): 344.00 Ų
• XlogP: 2.80
• Atomic LogP (AlogP): 0.60
• H-Bond Acceptor: 13
• H-Bond Donor: 9
• Rotatable Bonds: 20

Synonyms

• DTXSID801046708
• RefChem:129096
• DTXCID801528526

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.8046	80.46%
Caco-2	-	0.8608	86.08%
Blood Brain Barrier	-	0.7750	77.50%
Human oral bioavailability	-	0.6000	60.00%
Subcellular localzation	Lysosomes	0.5270	52.70%
OATP2B1 inhibitior	-	0.8581	85.81%
OATP1B1 inhibitior	+	0.8078	80.78%
OATP1B3 inhibitior	+	0.9284	92.84%
MATE1 inhibitior	-	0.7600	76.00%
OCT2 inhibitior	-	0.7500	75.00%
BSEP inhibitior	+	0.8521	85.21%
P-glycoprotein inhibitior	+	0.7460	74.60%
P-glycoprotein substrate	+	0.8778	87.78%
CYP3A4 substrate	+	0.7496	74.96%
CYP2C9 substrate	-	0.7913	79.13%
CYP2D6 substrate	-	0.8534	85.34%
CYP3A4 inhibition	-	0.7710	77.10%
CYP2C9 inhibition	-	0.7710	77.10%
CYP2C19 inhibition	-	0.7179	71.79%
CYP2D6 inhibition	-	0.8303	83.03%
CYP1A2 inhibition	-	0.8032	80.32%
CYP2C8 inhibition	+	0.8233	82.33%
CYP inhibitory promiscuity	-	0.9749	97.49%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.7400	74.00%
Carcinogenicity (trinary)	Non-required	0.5792	57.92%
Eye corrosion	-	0.9825	98.25%
Eye irritation	-	0.9008	90.08%
Skin irritation	-	0.7675	76.75%
Skin corrosion	-	0.9224	92.24%
Ames mutagenesis	-	0.5982	59.82%
Human Ether-a-go-go-Related Gene inhibition	-	0.4002	40.02%
Micronuclear	+	0.8600	86.00%
Hepatotoxicity	-	0.5633	56.33%
skin sensitisation	-	0.8366	83.66%
Respiratory toxicity	+	0.7667	76.67%
Reproductive toxicity	+	0.9333	93.33%
Mitochondrial toxicity	+	0.8625	86.25%
Nephrotoxicity	+	0.4603	46.03%
Acute Oral Toxicity (c)	III	0.5927	59.27%
Estrogen receptor binding	+	0.8039	80.39%
Androgen receptor binding	+	0.6995	69.95%
Thyroid receptor binding	+	0.6094	60.94%
Glucocorticoid receptor binding	+	0.5804	58.04%
Aromatase binding	+	0.6896	68.96%
PPAR gamma	+	0.7796	77.96%
Honey bee toxicity	-	0.6916	69.16%
Biodegradation	-	0.8000	80.00%
Crustacea aquatic toxicity	-	0.5000	50.00%
Fish aquatic toxicity	+	0.9700	97.00%

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%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	99.69%	96.09%
CHEMBL4040	P28482	MAP kinase ERK2	99.64%	83.82%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	99.61%	94.45%
CHEMBL3060	Q9Y345	Glycine transporter 2	99.33%	99.17%
CHEMBL3837	P07711	Cathepsin L	98.51%	96.61%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	96.39%	93.00%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	96.09%	91.11%
CHEMBL5608	Q16288	NT-3 growth factor receptor	95.77%	95.89%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	93.90%	97.14%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	93.87%	96.90%
CHEMBL4072	P07858	Cathepsin B	93.47%	93.67%
CHEMBL1293249	Q13887	Kruppel-like factor 5	93.12%	86.33%
CHEMBL2413	P32246	C-C chemokine receptor type 1	92.58%	89.50%
CHEMBL4588	P22894	Matrix metalloproteinase 8	92.35%	94.66%
CHEMBL4769	O95749	Geranylgeranyl pyrophosphate synthetase	92.09%	92.08%
CHEMBL259	P32245	Melanocortin receptor 4	92.05%	95.38%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	91.87%	95.56%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	91.63%	96.00%
CHEMBL1255126	O15151	Protein Mdm4	91.57%	90.20%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	90.64%	90.71%
CHEMBL3976	Q9UHL4	Dipeptidyl peptidase II	90.26%	92.29%
CHEMBL340	P08684	Cytochrome P450 3A4	89.99%	91.19%
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	89.79%	96.38%
CHEMBL1949	P62937	Cyclophilin A	89.70%	98.57%
CHEMBL1907605	P24864	Cyclin-dependent kinase 2/cyclin E1	89.31%	92.88%
CHEMBL3137262	O60341	LSD1/CoREST complex	89.18%	97.09%
CHEMBL3359	P21462	Formyl peptide receptor 1	89.17%	93.56%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	88.56%	95.89%
CHEMBL1907600	Q00535	Cyclin-dependent kinase 5/CDK5 activator 1	88.42%	93.03%
CHEMBL4644	P41968	Melanocortin receptor 3	88.19%	99.52%
CHEMBL2096618	P11274	Bcr/Abl fusion protein	88.07%	85.83%
CHEMBL3392948	Q9NP59	Solute carrier family 40 member 1	87.10%	95.00%
CHEMBL2072	P35499	Sodium channel protein type IV alpha subunit	86.02%	92.32%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	84.99%	95.50%
CHEMBL4608	P33032	Melanocortin receptor 5	84.38%	97.00%
CHEMBL261	P00915	Carbonic anhydrase I	84.04%	96.76%
CHEMBL221	P23219	Cyclooxygenase-1	83.97%	90.17%
CHEMBL2693	Q9UIQ6	Cystinyl aminopeptidase	83.60%	97.64%
CHEMBL4296	Q15858	Sodium channel protein type IX alpha subunit	82.86%	96.11%
CHEMBL5103	Q969S8	Histone deacetylase 10	81.83%	90.08%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	81.55%	96.47%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 152772197
• LOTUS: LTS0140636
• wikiData: Q104172294