cyclo[N(Me)Ala-bAla-D-OLeu-Pro-aMeIle-N(Me)Val]

Details

• Internal ID: e050fecd-c4d0-4985-807c-8167631da030
• Taxonomy: Organic acids and derivatives > Peptidomimetics > Depsipeptides > Cyclic depsipeptides
• IUPAC Name: (3R,10S,13S,16S,19S)-16-[(2S)-butan-2-yl]-10,11,14,16-tetramethyl-3-(2-methylpropyl)-13-propan-2-yl-4-oxa-1,8,11,14,17-pentazabicyclo[17.3.0]docosane-2,5,9,12,15,18-hexone
• SMILES (Canonical): CCC(C)C1(C(=O)N(C(C(=O)N(C(C(=O)NCCC(=O)OC(C(=O)N2CCCC2C(=O)N1)CC(C)C)C)C)C(C)C)C)C
• SMILES (Isomeric): CC[C@H](C)[C@]1(C(=O)N([C@H](C(=O)N([C@H](C(=O)NCCC(=O)O[C@@H](C(=O)N2CCC[C@H]2C(=O)N1)CC(C)C)C)C)C(C)C)C)C
• InChI: InChI=1S/C31H53N5O7/c1-11-20(6)31(8)30(42)35(10)25(19(4)5)29(41)34(9)21(7)26(38)32-15-14-24(37)43-23(17-18(2)3)28(40)36-16-12-13-22(36)27(39)33-31/h18-23,25H,11-17H2,1-10H3,(H,32,38)(H,33,39)/t20-,21-,22-,23+,25-,31-/m0/s1
• InChI Key: VZOKXBZTQQZSRO-JDRUHKECSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₁H₅₃N₅O₇
• Molecular Weight: 607.80 g/mol
• Exact Mass: 607.39449905 g/mol
• Topological Polar Surface Area (TPSA): 145.00 Ų
• XlogP: 3.00

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	99.27%	98.95%
CHEMBL253	P34972	Cannabinoid CB2 receptor	98.73%	97.25%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.56%	96.09%
CHEMBL4588	P22894	Matrix metalloproteinase 8	96.92%	94.66%
CHEMBL332	P03956	Matrix metalloproteinase-1	96.09%	94.50%
CHEMBL333	P08253	Matrix metalloproteinase-2	95.14%	96.31%
CHEMBL325	Q13547	Histone deacetylase 1	94.84%	95.92%
CHEMBL3524	P56524	Histone deacetylase 4	94.63%	92.97%
CHEMBL1902	P62942	FK506-binding protein 1A	94.40%	97.05%
CHEMBL255	P29275	Adenosine A2b receptor	93.85%	98.59%
CHEMBL3137262	O60341	LSD1/CoREST complex	93.75%	97.09%
CHEMBL5103	Q969S8	Histone deacetylase 10	93.71%	90.08%
CHEMBL228	P31645	Serotonin transporter	91.68%	95.51%
CHEMBL217	P14416	Dopamine D2 receptor	89.04%	95.62%
CHEMBL4835	P00338	L-lactate dehydrogenase A chain	88.73%	95.34%
CHEMBL2069156	Q14145	Kelch-like ECH-associated protein 1	87.85%	82.38%
CHEMBL5203	P33316	dUTP pyrophosphatase	87.78%	99.18%
CHEMBL5608	Q16288	NT-3 growth factor receptor	87.22%	95.89%
CHEMBL4616	Q92847	Ghrelin receptor	87.17%	92.00%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	86.78%	96.47%
CHEMBL3691	Q13822	Autotaxin	86.33%	96.39%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	86.03%	90.71%
CHEMBL5469	Q14289	Protein tyrosine kinase 2 beta	85.99%	91.03%
CHEMBL5697	Q9GZT9	Egl nine homolog 1	85.85%	93.40%
CHEMBL3310	Q96DB2	Histone deacetylase 11	84.97%	88.56%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	84.88%	99.23%
CHEMBL3837	P07711	Cathepsin L	84.52%	96.61%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	84.38%	94.45%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	84.24%	95.56%
CHEMBL1937	Q92769	Histone deacetylase 2	84.19%	94.75%
CHEMBL204	P00734	Thrombin	83.28%	96.01%
CHEMBL2095194	P08709	Coagulation factor VII/tissue factor	83.20%	99.17%
CHEMBL3351	Q13085	Acetyl-CoA carboxylase 1	81.96%	93.04%
CHEMBL2189110	Q15910	Histone-lysine N-methyltransferase EZH2	81.53%	97.50%
CHEMBL3359	P21462	Formyl peptide receptor 1	81.37%	93.56%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	81.29%	91.11%
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	81.27%	96.38%
CHEMBL3746	P80365	11-beta-hydroxysteroid dehydrogenase 2	81.11%	94.78%
CHEMBL1806	P11388	DNA topoisomerase II alpha	80.98%	89.00%
CHEMBL321	P14780	Matrix metalloproteinase 9	80.86%	92.12%
CHEMBL3920	Q04759	Protein kinase C theta	80.63%	97.69%

Plants that contains it

• Brassica napus

Cross-Links

• PubChem: 163070295
• LOTUS: LTS0023129
• wikiData: Q105299887