(2S,3S)-N-[(2S)-1-[(3S,7S,10R,13Z)-10-benzyl-8,11-dioxo-2-oxa-6,9,12-triazatricyclo[13.2.2.03,7]nonadeca-1(18),13,15(19),16-tetraen-6-yl]-3-methyl-1-oxobutan-2-yl]-2-(dimethylamino)-3-methylpentanamide

Details

• Internal ID: d96dc6d0-eb0e-4bd6-9766-48a8dcbda1a1
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Cyclic peptides
• IUPAC Name: (2S,3S)-N-[(2S)-1-[(3S,7S,10R,13Z)-10-benzyl-8,11-dioxo-2-oxa-6,9,12-triazatricyclo[13.2.2.03,7]nonadeca-1(18),13,15(19),16-tetraen-6-yl]-3-methyl-1-oxobutan-2-yl]-2-(dimethylamino)-3-methylpentanamide
• SMILES (Canonical): CCC(C)C(C(=O)NC(C(C)C)C(=O)N1CCC2C1C(=O)NC(C(=O)NC=CC3=CC=C(O2)C=C3)CC4=CC=CC=C4)N(C)C
• SMILES (Isomeric): CC[C@H](C)[C@@H](C(=O)N[C@@H](C(C)C)C(=O)N1CC[C@H]2[C@H]1C(=O)N[C@@H](C(=O)N/C=C\C3=CC=C(O2)C=C3)CC4=CC=CC=C4)N(C)C
• InChI: InChI=1S/C35H47N5O5/c1-7-23(4)30(39(5)6)33(42)38-29(22(2)3)35(44)40-20-18-28-31(40)34(43)37-27(21-25-11-9-8-10-12-25)32(41)36-19-17-24-13-15-26(45-28)16-14-24/h8-17,19,22-23,27-31H,7,18,20-21H2,1-6H3,(H,36,41)(H,37,43)(H,38,42)/b19-17-/t23-,27+,28-,29-,30-,31-/m0/s1
• InChI Key: WUCBFSOLOVAHQC-FKXXFITJSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₅H₄₇N₅O₅
• Molecular Weight: 617.80 g/mol
• Exact Mass: 617.35771962 g/mol
• Topological Polar Surface Area (TPSA): 120.00 Ų
• XlogP: 4.90

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	99.76%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	98.09%	96.09%
CHEMBL3837	P07711	Cathepsin L	98.04%	96.61%
CHEMBL4072	P07858	Cathepsin B	97.10%	93.67%
CHEMBL204	P00734	Thrombin	96.37%	96.01%
CHEMBL2693	Q9UIQ6	Cystinyl aminopeptidase	94.95%	97.64%
CHEMBL253	P34972	Cannabinoid CB2 receptor	93.66%	97.25%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	92.06%	95.56%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	91.27%	93.00%
CHEMBL1795139	Q8IU80	Transmembrane protease serine 6	90.96%	98.33%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	89.98%	96.47%
CHEMBL221	P23219	Cyclooxygenase-1	89.45%	90.17%
CHEMBL4588	P22894	Matrix metalloproteinase 8	88.87%	94.66%
CHEMBL3359	P21462	Formyl peptide receptor 1	88.86%	93.56%
CHEMBL5103	Q969S8	Histone deacetylase 10	88.59%	90.08%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	87.83%	85.14%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	87.59%	97.14%
CHEMBL1907600	Q00535	Cyclin-dependent kinase 5/CDK5 activator 1	86.99%	93.03%
CHEMBL340	P08684	Cytochrome P450 3A4	85.53%	91.19%
CHEMBL2327	P21452	Neurokinin 2 receptor	85.29%	98.89%
CHEMBL255	P29275	Adenosine A2b receptor	84.74%	98.59%
CHEMBL3060	Q9Y345	Glycine transporter 2	84.49%	99.17%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	83.40%	95.89%
CHEMBL4208	P20618	Proteasome component C5	83.16%	90.00%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	82.79%	91.11%
CHEMBL5608	Q16288	NT-3 growth factor receptor	82.68%	95.89%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	82.31%	99.23%
CHEMBL2514	O95665	Neurotensin receptor 2	81.79%	100.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	81.61%	97.09%
CHEMBL4523377	Q86WV6	Stimulator of interferon genes protein	80.39%	95.48%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	80.12%	94.45%
CHEMBL3310	Q96DB2	Histone deacetylase 11	80.06%	88.56%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 163186108
• LOTUS: LTS0213190
• wikiData: Q105312956