(2S)-N-[(2S,3S)-1-[(3S,7S,10S,13E)-10-[(2S)-butan-2-yl]-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]-3-methyl-1-oxopentan-2-yl]-2-(methylamino)-3-phenylpropanamide

Details

• Internal ID: e4e94431-bad7-4ad9-9a49-6675b282f6c7
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Oligopeptides
• IUPAC Name: (2S)-N-[(2S,3S)-1-[(3S,7S,10S,13E)-10-[(2S)-butan-2-yl]-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]-3-methyl-1-oxopentan-2-yl]-2-(methylamino)-3-phenylpropanamide
• SMILES (Canonical): CCC(C)C1C(=O)NC=CC2=C(C=CC(=C2)OC3CCN(C3C(=O)N1)C(=O)C(C(C)CC)NC(=O)C(CC4=CC=CC=C4)NC)OC
• SMILES (Isomeric): CC[C@H](C)[C@H]1C(=O)N/C=C/C2=C(C=CC(=C2)O[C@H]3CCN([C@@H]3C(=O)N1)C(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](CC4=CC=CC=C4)NC)OC
• InChI: InChI=1S/C36H49N5O6/c1-7-22(3)30-34(43)38-18-16-25-21-26(14-15-28(25)46-6)47-29-17-19-41(32(29)35(44)39-30)36(45)31(23(4)8-2)40-33(42)27(37-5)20-24-12-10-9-11-13-24/h9-16,18,21-23,27,29-32,37H,7-8,17,19-20H2,1-6H3,(H,38,43)(H,39,44)(H,40,42)/b18-16+/t22-,23-,27-,29-,30-,31-,32-/m0/s1
• InChI Key: UMSTZRFDOWEQFS-AMRSUGGNSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₆H₄₉N₅O₆
• Molecular Weight: 647.80 g/mol
• Exact Mass: 647.36828430 g/mol
• Topological Polar Surface Area (TPSA): 138.00 Ų
• XlogP: 4.80

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
CHEMBL3837	P07711	Cathepsin L	99.64%	96.61%
CHEMBL2581	P07339	Cathepsin D	99.62%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	98.56%	96.09%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	97.42%	85.14%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	95.21%	95.56%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	94.81%	97.14%
CHEMBL4072	P07858	Cathepsin B	93.32%	93.67%
CHEMBL3060	Q9Y345	Glycine transporter 2	92.91%	99.17%
CHEMBL1255126	O15151	Protein Mdm4	92.89%	90.20%
CHEMBL1795139	Q8IU80	Transmembrane protease serine 6	92.54%	98.33%
CHEMBL220	P22303	Acetylcholinesterase	91.98%	94.45%
CHEMBL2693	Q9UIQ6	Cystinyl aminopeptidase	91.11%	97.64%
CHEMBL2535	P11166	Glucose transporter	89.70%	98.75%
CHEMBL2413	P32246	C-C chemokine receptor type 1	89.00%	89.50%
CHEMBL5608	Q16288	NT-3 growth factor receptor	87.91%	95.89%
CHEMBL4588	P22894	Matrix metalloproteinase 8	86.82%	94.66%
CHEMBL4208	P20618	Proteasome component C5	86.59%	90.00%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	85.89%	94.45%
CHEMBL3880	P07900	Heat shock protein HSP 90-alpha	85.88%	96.21%
CHEMBL1293249	Q13887	Kruppel-like factor 5	85.86%	86.33%
CHEMBL3137262	O60341	LSD1/CoREST complex	84.56%	97.09%
CHEMBL221	P23219	Cyclooxygenase-1	84.41%	90.17%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	84.40%	95.50%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	84.38%	95.89%
CHEMBL1907600	Q00535	Cyclin-dependent kinase 5/CDK5 activator 1	84.13%	93.03%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	83.18%	90.71%
CHEMBL340	P08684	Cytochrome P450 3A4	82.56%	91.19%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	82.19%	93.00%
CHEMBL5028	O14672	ADAM10	80.87%	97.50%

Plants that contains it

• Paliurus ramosissimus

Cross-Links

• PubChem: 101063135
• LOTUS: LTS0196283
• wikiData: Q105275720