N-[1-(10-benzyl-16-methoxy-8,11-dioxo-2-oxa-6,9,12-triazatricyclo[13.3.1.03,7]nonadeca-1(19),13,15,17-tetraen-6-yl)-1-oxo-3-phenylpropan-2-yl]-2-(dimethylamino)-3-phenylpropanamide

Details

• Internal ID: 9bed0ac6-1ab6-4519-9585-23bc104fef74
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Oligopeptides
• IUPAC Name: N-[1-(10-benzyl-16-methoxy-8,11-dioxo-2-oxa-6,9,12-triazatricyclo[13.3.1.03,7]nonadeca-1(19),13,15,17-tetraen-6-yl)-1-oxo-3-phenylpropan-2-yl]-2-(dimethylamino)-3-phenylpropanamide
• SMILES (Canonical): CN(C)C(CC1=CC=CC=C1)C(=O)NC(CC2=CC=CC=C2)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=CC=CC=C1)C(=O)NC(CC2=CC=CC=C2)C(=O)N3CCC4C3C(=O)NC(C(=O)NC=CC5=C(C=CC(=C5)O4)OC)CC6=CC=CC=C6
• InChI: InChI=1S/C43H47N5O6/c1-47(2)36(27-31-17-11-6-12-18-31)41(50)46-35(26-30-15-9-5-10-16-30)43(52)48-24-22-38-39(48)42(51)45-34(25-29-13-7-4-8-14-29)40(49)44-23-21-32-28-33(54-38)19-20-37(32)53-3/h4-21,23,28,34-36,38-39H,22,24-27H2,1-3H3,(H,44,49)(H,45,51)(H,46,50)
• InChI Key: FJSKSYVNULWVAZ-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₃H₄₇N₅O₆
• Molecular Weight: 729.90 g/mol
• Exact Mass: 729.35263424 g/mol
• Topological Polar Surface Area (TPSA): 129.00 Ų
• XlogP: 5.80

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
CHEMBL2581	P07339	Cathepsin D	99.48%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	99.04%	96.09%
CHEMBL3837	P07711	Cathepsin L	98.94%	96.61%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	97.85%	85.14%
CHEMBL2693	Q9UIQ6	Cystinyl aminopeptidase	96.60%	97.64%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	96.11%	97.14%
CHEMBL1255126	O15151	Protein Mdm4	95.91%	90.20%
CHEMBL3060	Q9Y345	Glycine transporter 2	93.82%	99.17%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	93.42%	95.56%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	92.23%	93.00%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	91.40%	95.89%
CHEMBL1795139	Q8IU80	Transmembrane protease serine 6	91.40%	98.33%
CHEMBL340	P08684	Cytochrome P450 3A4	89.48%	91.19%
CHEMBL204	P00734	Thrombin	88.94%	96.01%
CHEMBL5608	Q16288	NT-3 growth factor receptor	88.15%	95.89%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	87.32%	94.45%
CHEMBL2327	P21452	Neurokinin 2 receptor	86.85%	98.89%
CHEMBL1293249	Q13887	Kruppel-like factor 5	86.11%	86.33%
CHEMBL4208	P20618	Proteasome component C5	85.78%	90.00%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	85.44%	91.11%
CHEMBL1741221	Q9Y4P1	Cysteine protease ATG4B	84.62%	87.50%
CHEMBL2535	P11166	Glucose transporter	82.86%	98.75%
CHEMBL2413	P32246	C-C chemokine receptor type 1	82.66%	89.50%
CHEMBL1907600	Q00535	Cyclin-dependent kinase 5/CDK5 activator 1	81.88%	93.03%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	80.06%	92.62%

Plants that contains it

• Ziziphus jujuba

Cross-Links

• PubChem: 163008569
• LOTUS: LTS0040541
• wikiData: Q104996298