cyclo[N(Me)Ala-bAla-D-OLeu-Pro-aMeaIle-N(Me)Ile]

Details

• Internal ID: 28b80617-428f-45c3-8e4c-d4cfab85c143
• Taxonomy: Organic acids and derivatives > Peptidomimetics > Depsipeptides > Cyclic depsipeptides
• IUPAC Name: (3R,10S,13S,16S,19S)-13-[(2S)-butan-2-yl]-16-[(2R)-butan-2-yl]-10,11,14,16-tetramethyl-3-(2-methylpropyl)-4-oxa-1,8,11,14,17-pentazabicyclo[17.3.0]docosane-2,5,9,12,15,18-hexone
• SMILES (Canonical): CCC(C)C1C(=O)N(C(C(=O)NCCC(=O)OC(C(=O)N2CCCC2C(=O)NC(C(=O)N1C)(C)C(C)CC)CC(C)C)C)C
• SMILES (Isomeric): CC[C@H](C)[C@H]1C(=O)N([C@H](C(=O)NCCC(=O)O[C@@H](C(=O)N2CCC[C@H]2C(=O)N[C@@](C(=O)N1C)(C)[C@H](C)CC)CC(C)C)C)C
• InChI: InChI=1S/C32H55N5O7/c1-11-20(5)26-30(42)35(9)22(7)27(39)33-16-15-25(38)44-24(18-19(3)4)29(41)37-17-13-14-23(37)28(40)34-32(8,21(6)12-2)31(43)36(26)10/h19-24,26H,11-18H2,1-10H3,(H,33,39)(H,34,40)/t20-,21+,22-,23-,24+,26-,32-/m0/s1
• InChI Key: CFCKXIASHFYSNP-MLHZHTGQSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₂H₅₅N₅O₇
• Molecular Weight: 621.80 g/mol
• Exact Mass: 621.41014911 g/mol
• Topological Polar Surface Area (TPSA): 145.00 Ų
• XlogP: 3.40

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	99.23%	98.95%
CHEMBL253	P34972	Cannabinoid CB2 receptor	98.30%	97.25%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.19%	96.09%
CHEMBL4588	P22894	Matrix metalloproteinase 8	97.03%	94.66%
CHEMBL332	P03956	Matrix metalloproteinase-1	96.38%	94.50%
CHEMBL325	Q13547	Histone deacetylase 1	95.98%	95.92%
CHEMBL255	P29275	Adenosine A2b receptor	94.77%	98.59%
CHEMBL3137262	O60341	LSD1/CoREST complex	94.40%	97.09%
CHEMBL1902	P62942	FK506-binding protein 1A	94.32%	97.05%
CHEMBL333	P08253	Matrix metalloproteinase-2	93.90%	96.31%
CHEMBL5103	Q969S8	Histone deacetylase 10	92.97%	90.08%
CHEMBL3524	P56524	Histone deacetylase 4	92.77%	92.97%
CHEMBL217	P14416	Dopamine D2 receptor	91.83%	95.62%
CHEMBL228	P31645	Serotonin transporter	91.64%	95.51%
CHEMBL4835	P00338	L-lactate dehydrogenase A chain	91.08%	95.34%
CHEMBL5697	Q9GZT9	Egl nine homolog 1	89.86%	93.40%
CHEMBL4616	Q92847	Ghrelin receptor	89.27%	92.00%
CHEMBL2069156	Q14145	Kelch-like ECH-associated protein 1	89.06%	82.38%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	88.27%	96.47%
CHEMBL5203	P33316	dUTP pyrophosphatase	87.51%	99.18%
CHEMBL5608	Q16288	NT-3 growth factor receptor	86.93%	95.89%
CHEMBL5469	Q14289	Protein tyrosine kinase 2 beta	85.48%	91.03%
CHEMBL3310	Q96DB2	Histone deacetylase 11	85.07%	88.56%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	84.60%	99.23%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	84.58%	90.71%
CHEMBL3691	Q13822	Autotaxin	84.38%	96.39%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	84.24%	95.56%
CHEMBL3837	P07711	Cathepsin L	83.87%	96.61%
CHEMBL1937	Q92769	Histone deacetylase 2	83.77%	94.75%
CHEMBL2095194	P08709	Coagulation factor VII/tissue factor	83.11%	99.17%
CHEMBL3920	Q04759	Protein kinase C theta	82.97%	97.69%
CHEMBL3351	Q13085	Acetyl-CoA carboxylase 1	82.88%	93.04%
CHEMBL4073	P09237	Matrix metalloproteinase 7	80.63%	97.56%
CHEMBL1293249	Q13887	Kruppel-like factor 5	80.62%	86.33%
CHEMBL3746	P80365	11-beta-hydroxysteroid dehydrogenase 2	80.44%	94.78%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	80.27%	94.45%
CHEMBL2189110	Q15910	Histone-lysine N-methyltransferase EZH2	80.01%	97.50%

Plants that contains it

• Brassica napus

Cross-Links

• PubChem: 163051402
• LOTUS: LTS0111334
• wikiData: Q104956317