(3R,6R,9R,12S,15R,18R)-3-(1H-Indol-3-ylmethyl)-6,18-dimethyl-12-(2-methylpropyl)-9,15-di(propan-2-yl)-1,4,7,10,13,16,19-heptazacyclo tricosane-2,5,8,11,14,17,20-heptone

Details

• Internal ID: 28296665-c54d-4113-97c3-0ee2859ec556
• Taxonomy: Organic acids and derivatives > Peptidomimetics > Hybrid peptides
• IUPAC Name: 3-(1H-indol-3-ylmethyl)-6,18-dimethyl-12-(2-methylpropyl)-9,15-di(propan-2-yl)-1,4,7,10,13,16,19-heptazacyclotricosane-2,5,8,11,14,17,20-heptone
• SMILES (Canonical): CC1C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NCCCC(=O)N1)CC2=CNC3=CC=CC=C32)C)C(C)C)CC(C)C)C(C)C
• SMILES (Isomeric): CC1C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NCCCC(=O)N1)CC2=CNC3=CC=CC=C32)C)C(C)C)CC(C)C)C(C)C
• InChI: InChI=1S/C37H56N8O7/c1-19(2)16-27-35(50)45-30(20(3)4)36(51)41-23(8)32(47)42-28(17-24-18-39-26-13-10-9-12-25(24)26)34(49)38-15-11-14-29(46)40-22(7)33(48)44-31(21(5)6)37(52)43-27/h9-10,12-13,18-23,27-28,30-31,39H,11,14-17H2,1-8H3,(H,38,49)(H,40,46)(H,41,51)(H,42,47)(H,43,52)(H,44,48)(H,45,50)
• InChI Key: STCFDPSTGTYYBQ-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₇H₅₆N₈O₇
• Molecular Weight: 724.90 g/mol
• Exact Mass: 724.42719616 g/mol
• Topological Polar Surface Area (TPSA): 220.00 Ų
• XlogP: 3.10

Synonyms

• (3R,6R,9R,12S,15R,18R)-3-(1H-Indol-3-ylmethyl)-6,18-dimethyl-12-(2-methylpropyl)-9,15-di(propan-2-yl)-1,4,7,10,13,16,19-heptazacyclo tricosane-2,5,8,11,14,17,20-heptone

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
No predicted properties yet!

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	99.37%	98.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	99.27%	91.11%
CHEMBL4040	P28482	MAP kinase ERK2	98.65%	83.82%
CHEMBL1937	Q92769	Histone deacetylase 2	98.36%	94.75%
CHEMBL3310	Q96DB2	Histone deacetylase 11	97.84%	88.56%
CHEMBL5103	Q969S8	Histone deacetylase 10	97.72%	90.08%
CHEMBL3192	Q9BY41	Histone deacetylase 8	95.96%	93.99%
CHEMBL1949	P62937	Cyclophilin A	95.65%	98.57%
CHEMBL3137262	O60341	LSD1/CoREST complex	95.25%	97.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	94.80%	95.56%
CHEMBL3155	P34969	Serotonin 7 (5-HT7) receptor	93.36%	90.71%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	92.98%	96.09%
CHEMBL2996	Q05655	Protein kinase C delta	92.69%	97.79%
CHEMBL253	P34972	Cannabinoid CB2 receptor	91.96%	97.25%
CHEMBL2693	Q9UIQ6	Cystinyl aminopeptidase	90.69%	97.64%
CHEMBL213	P08588	Beta-1 adrenergic receptor	89.00%	95.56%
CHEMBL333	P08253	Matrix metalloproteinase-2	87.75%	96.31%
CHEMBL228	P31645	Serotonin transporter	86.58%	95.51%
CHEMBL3830	Q2M2I8	Adaptor-associated kinase	86.17%	83.10%
CHEMBL3524	P56524	Histone deacetylase 4	84.89%	92.97%
CHEMBL255	P29275	Adenosine A2b receptor	84.61%	98.59%
CHEMBL1806	P11388	DNA topoisomerase II alpha	84.29%	89.00%
CHEMBL2535	P11166	Glucose transporter	82.36%	98.75%
CHEMBL5896	O75164	Lysine-specific demethylase 4A	82.36%	99.09%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	81.67%	92.62%
CHEMBL6175	Q9H3R0	Lysine-specific demethylase 4C	81.29%	96.69%
CHEMBL2563	Q9UQL6	Histone deacetylase 5	81.24%	89.67%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	81.00%	85.14%
CHEMBL4051	P13569	Cystic fibrosis transmembrane conductance regulator	80.59%	95.71%
CHEMBL2288	Q13526	Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1	80.36%	91.71%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	80.34%	99.23%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 73108939
• LOTUS: LTS0080363
• wikiData: Q104197625