(13Z)-10-benzyl-6-[2-(dimethylamino)-3-(1H-indol-2-yl)propanoyl]-16-methoxy-2-oxa-6,9,12-triazatricyclo[13.3.1.03,7]nonadeca-1(19),13,15,17-tetraene-8,11-dione

Details

• Internal ID: 2f4ed86e-9b32-4a07-ba18-2dbebdee05ba
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Oligopeptides
• IUPAC Name: (13Z)-10-benzyl-6-[2-(dimethylamino)-3-(1H-indol-2-yl)propanoyl]-16-methoxy-2-oxa-6,9,12-triazatricyclo[13.3.1.03,7]nonadeca-1(19),13,15,17-tetraene-8,11-dione
• SMILES (Canonical): CN(C)C(CC1=CC2=CC=CC=C2N1)C(=O)N3CCC4C3C(=O)NC(C(=O)NC=CC5=C(C=CC(=C5)O4)OC)CC6=CC=CC=C6
• SMILES (Isomeric): CN(C)C(CC1=CC2=CC=CC=C2N1)C(=O)N3CCC4C3C(=O)NC(C(=O)N/C=C\C5=C(C=CC(=C5)O4)OC)CC6=CC=CC=C6
• InChI: InChI=1S/C36H39N5O5/c1-40(2)30(22-26-20-24-11-7-8-12-28(24)38-26)36(44)41-18-16-32-33(41)35(43)39-29(19-23-9-5-4-6-10-23)34(42)37-17-15-25-21-27(46-32)13-14-31(25)45-3/h4-15,17,20-21,29-30,32-33,38H,16,18-19,22H2,1-3H3,(H,37,42)(H,39,43)/b17-15-
• InChI Key: WEFMVTTVBXAYDD-ICFOKQHNSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₆H₃₉N₅O₅
• Molecular Weight: 621.70 g/mol
• Exact Mass: 621.29511936 g/mol
• Topological Polar Surface Area (TPSA): 116.00 Ų
• XlogP: 4.60

Synonyms

There are no found synonyms.

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
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	99.22%	96.09%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	98.94%	85.14%
CHEMBL2581	P07339	Cathepsin D	98.69%	98.95%
CHEMBL204	P00734	Thrombin	96.71%	96.01%
CHEMBL2693	Q9UIQ6	Cystinyl aminopeptidase	94.83%	97.64%
CHEMBL3060	Q9Y345	Glycine transporter 2	92.97%	99.17%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	92.42%	95.56%
CHEMBL1255126	O15151	Protein Mdm4	91.65%	90.20%
CHEMBL3837	P07711	Cathepsin L	90.99%	96.61%
CHEMBL2288	Q13526	Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1	89.78%	91.71%
CHEMBL2535	P11166	Glucose transporter	88.97%	98.75%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	88.44%	92.62%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	87.14%	94.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	87.12%	86.33%
CHEMBL1907600	Q00535	Cyclin-dependent kinase 5/CDK5 activator 1	85.68%	93.03%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	84.91%	97.14%
CHEMBL340	P08684	Cytochrome P450 3A4	83.68%	91.19%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	83.54%	95.89%
CHEMBL3137262	O60341	LSD1/CoREST complex	82.57%	97.09%
CHEMBL4302	P08183	P-glycoprotein 1	82.47%	92.98%
CHEMBL3713062	P10646	Tissue factor pathway inhibitor	82.38%	97.33%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	82.00%	94.45%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	81.91%	93.00%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	81.61%	99.23%
CHEMBL1795139	Q8IU80	Transmembrane protease serine 6	80.97%	98.33%
CHEMBL1741221	Q9Y4P1	Cysteine protease ATG4B	80.60%	87.50%
CHEMBL5608	Q16288	NT-3 growth factor receptor	80.15%	95.89%

Plants that contains it

• Ziziphus rugosa

Cross-Links

• PubChem: 102151885
• LOTUS: LTS0210738
• wikiData: Q105302962