(1S,4S,7S,13R,16S,19S,20S)-19-decanoyl-13-methyl-16-(2-methylpropyl)-4-propan-2-yl-25-thia-2,5,11,14,17,22-hexazatricyclo[18.3.2.07,11]pentacosane-3,6,12,15,18,23-hexone

Details

• Internal ID: 7bae852b-ecee-47db-94ff-865ec63fb8b1
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Cyclic peptides
• IUPAC Name: (1S,4S,7S,13R,16S,19S,20S)-19-decanoyl-13-methyl-16-(2-methylpropyl)-4-propan-2-yl-25-thia-2,5,11,14,17,22-hexazatricyclo[18.3.2.07,11]pentacosane-3,6,12,15,18,23-hexone
• InChI: InChI=1S/C36H60N6O7S/c1-7-8-9-10-11-12-13-16-27(43)29-28-19-37-31(44)25(20-50-28)40-35(48)30(22(4)5)41-33(46)26-15-14-17-42(26)36(49)23(6)38-32(45)24(18-21(2)3)39-34(29)47/h21-26,28-30H,7-20H2,1-6H3,(H,37,44)(H,38,45)(H,39,47)(H,40,48)(H,41,46)/t23-,24+,25-,26+,28-,29-,30+/m1/s1
• InChI Key: WDKYFUSPNIQGDO-CUCGFABZSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₆H₆₀N₆O₇S
• Molecular Weight: 721.00 g/mol
• Exact Mass: 720.42441945 g/mol
• Topological Polar Surface Area (TPSA): 208.00 Ų
• XlogP: 4.70
• Atomic LogP (AlogP): 2.21
• H-Bond Acceptor: 8
• H-Bond Donor: 5
• Rotatable Bonds: 12

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.7272	72.72%
Caco-2	-	0.8428	84.28%
Blood Brain Barrier	-	0.6500	65.00%
Human oral bioavailability	-	0.6000	60.00%
Subcellular localzation	Lysosomes	0.5648	56.48%
OATP2B1 inhibitior	+	0.7075	70.75%
OATP1B1 inhibitior	+	0.8408	84.08%
OATP1B3 inhibitior	+	0.9246	92.46%
MATE1 inhibitior	-	0.8600	86.00%
OCT2 inhibitior	-	0.9250	92.50%
BSEP inhibitior	+	0.9134	91.34%
P-glycoprotein inhibitior	+	0.7404	74.04%
P-glycoprotein substrate	+	0.8495	84.95%
CYP3A4 substrate	+	0.6766	67.66%
CYP2C9 substrate	+	0.5861	58.61%
CYP2D6 substrate	-	0.8386	83.86%
CYP3A4 inhibition	-	0.7729	77.29%
CYP2C9 inhibition	-	0.8327	83.27%
CYP2C19 inhibition	-	0.7774	77.74%
CYP2D6 inhibition	-	0.8742	87.42%
CYP1A2 inhibition	-	0.8855	88.55%
CYP2C8 inhibition	+	0.6064	60.64%
CYP inhibitory promiscuity	-	0.9555	95.55%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.8300	83.00%
Carcinogenicity (trinary)	Non-required	0.6169	61.69%
Eye corrosion	-	0.9849	98.49%
Eye irritation	-	0.9042	90.42%
Skin irritation	-	0.7774	77.74%
Skin corrosion	-	0.8956	89.56%
Ames mutagenesis	-	0.7237	72.37%
Human Ether-a-go-go-Related Gene inhibition	-	0.5346	53.46%
Micronuclear	+	0.6600	66.00%
Hepatotoxicity	+	0.6375	63.75%
skin sensitisation	-	0.8671	86.71%
Respiratory toxicity	+	0.7667	76.67%
Reproductive toxicity	+	0.7889	78.89%
Mitochondrial toxicity	+	0.7750	77.50%
Nephrotoxicity	+	0.5937	59.37%
Acute Oral Toxicity (c)	III	0.6698	66.98%
Estrogen receptor binding	+	0.7637	76.37%
Androgen receptor binding	+	0.6463	64.63%
Thyroid receptor binding	+	0.5441	54.41%
Glucocorticoid receptor binding	+	0.6511	65.11%
Aromatase binding	+	0.6727	67.27%
PPAR gamma	+	0.6459	64.59%
Honey bee toxicity	-	0.8539	85.39%
Biodegradation	-	0.8250	82.50%
Crustacea aquatic toxicity	+	0.7678	76.78%
Fish aquatic toxicity	+	0.7374	73.74%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	99.70%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	99.04%	96.09%
CHEMBL3524	P56524	Histone deacetylase 4	96.10%	92.97%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	95.99%	91.11%
CHEMBL253	P34972	Cannabinoid CB2 receptor	95.96%	97.25%
CHEMBL1902	P62942	FK506-binding protein 1A	95.27%	97.05%
CHEMBL5103	Q969S8	Histone deacetylase 10	94.56%	90.08%
CHEMBL4296	Q15858	Sodium channel protein type IX alpha subunit	94.32%	96.11%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	93.96%	85.14%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	93.20%	90.71%
CHEMBL4040	P28482	MAP kinase ERK2	92.98%	83.82%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	92.90%	95.50%
CHEMBL325	Q13547	Histone deacetylase 1	92.44%	95.92%
CHEMBL333	P08253	Matrix metalloproteinase-2	92.33%	96.31%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	92.09%	94.45%
CHEMBL217	P14416	Dopamine D2 receptor	91.72%	95.62%
CHEMBL299	P17252	Protein kinase C alpha	91.45%	98.03%
CHEMBL2443	P49862	Kallikrein 7	91.39%	94.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	91.37%	97.09%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	89.62%	99.23%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	89.53%	97.29%
CHEMBL3359	P21462	Formyl peptide receptor 1	89.48%	93.56%
CHEMBL2069156	Q14145	Kelch-like ECH-associated protein 1	89.23%	82.38%
CHEMBL4588	P22894	Matrix metalloproteinase 8	89.20%	94.66%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	89.20%	100.00%
CHEMBL5043	Q6P179	Endoplasmic reticulum aminopeptidase 2	88.93%	91.81%
CHEMBL1907605	P24864	Cyclin-dependent kinase 2/cyclin E1	87.60%	92.88%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	87.59%	93.00%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	87.40%	96.47%
CHEMBL2693	Q9UIQ6	Cystinyl aminopeptidase	87.27%	97.64%
CHEMBL1907600	Q00535	Cyclin-dependent kinase 5/CDK5 activator 1	87.00%	93.03%
CHEMBL4227	P25090	Lipoxin A4 receptor	86.77%	100.00%
CHEMBL3392948	Q9NP59	Solute carrier family 40 member 1	86.28%	95.00%
CHEMBL5203	P33316	dUTP pyrophosphatase	85.84%	99.18%
CHEMBL1795139	Q8IU80	Transmembrane protease serine 6	85.73%	98.33%
CHEMBL2072	P35499	Sodium channel protein type IV alpha subunit	85.69%	92.32%
CHEMBL4462	Q8IXJ6	NAD-dependent deacetylase sirtuin 2	85.67%	90.24%
CHEMBL5255	O00206	Toll-like receptor 4	85.63%	92.50%
CHEMBL1949	P62937	Cyclophilin A	85.12%	98.57%
CHEMBL4660	P28907	Lymphocyte differentiation antigen CD38	84.79%	95.27%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	84.71%	96.90%
CHEMBL332	P03956	Matrix metalloproteinase-1	84.12%	94.50%
CHEMBL5469	Q14289	Protein tyrosine kinase 2 beta	83.88%	91.03%
CHEMBL2781	P19634	Sodium/hydrogen exchanger 1	83.32%	90.24%
CHEMBL2955	O95136	Sphingosine 1-phosphate receptor Edg-5	83.31%	92.86%
CHEMBL3430907	Q96GD4	Aurora kinase B/Inner centromere protein	83.17%	97.50%
CHEMBL3310	Q96DB2	Histone deacetylase 11	82.95%	88.56%
CHEMBL1806	P11388	DNA topoisomerase II alpha	82.52%	89.00%
CHEMBL3060	Q9Y345	Glycine transporter 2	82.22%	99.17%
CHEMBL5608	Q16288	NT-3 growth factor receptor	81.92%	95.89%
CHEMBL221	P23219	Cyclooxygenase-1	81.78%	90.17%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	81.07%	95.56%
CHEMBL1075317	P61964	WD repeat-containing protein 5	80.72%	96.33%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	80.51%	82.69%
CHEMBL255	P29275	Adenosine A2b receptor	80.42%	98.59%
CHEMBL4071	P08311	Cathepsin G	80.16%	94.64%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 163002716
• LOTUS: LTS0181903
• wikiData: Q105302495