Caletasin

Details

• Internal ID: 44e47cef-2c29-4caf-a65e-ccb0ac030363
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Oligopeptides
• IUPAC Name: (3S,6S,9S,12R,15S)-6-benzyl-9-[(4-hydroxyphenyl)methyl]-7-methyl-3-(2-methylpropyl)-12-propan-2-yl-1,4,7,10,13-pentazabicyclo[13.3.0]octadecane-2,5,8,11,14-pentone
• SMILES (Canonical): CC(C)CC1C(=O)N2CCCC2C(=O)NC(C(=O)NC(C(=O)N(C(C(=O)N1)CC3=CC=CC=C3)C)CC4=CC=C(C=C4)O)C(C)C
• SMILES (Isomeric): CC(C)C[C@H]1C(=O)N2CCC[C@H]2C(=O)N[C@@H](C(=O)N[C@H](C(=O)N([C@H](C(=O)N1)CC3=CC=CC=C3)C)CC4=CC=C(C=C4)O)C(C)C
• InChI: InChI=1S/C35H47N5O6/c1-21(2)18-26-35(46)40-17-9-12-28(40)31(42)38-30(22(3)4)33(44)37-27(19-24-13-15-25(41)16-14-24)34(45)39(5)29(32(43)36-26)20-23-10-7-6-8-11-23/h6-8,10-11,13-16,21-22,26-30,41H,9,12,17-20H2,1-5H3,(H,36,43)(H,37,44)(H,38,42)/t26-,27-,28-,29-,30+/m0/s1
• InChI Key: DECSOYHXYHUQNR-VFFRCKCKSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₅H₄₇N₅O₆
• Molecular Weight: 633.80 g/mol
• Exact Mass: 633.35263424 g/mol
• Topological Polar Surface Area (TPSA): 148.00 Ų
• XlogP: 4.30

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	99.95%	98.95%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	98.20%	85.14%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	98.02%	96.09%
CHEMBL5103	Q969S8	Histone deacetylase 10	97.22%	90.08%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	96.42%	95.56%
CHEMBL5966	P55899	IgG receptor FcRn large subunit p51	96.29%	90.93%
CHEMBL3524	P56524	Histone deacetylase 4	95.27%	92.97%
CHEMBL2693	Q9UIQ6	Cystinyl aminopeptidase	93.57%	97.64%
CHEMBL2069156	Q14145	Kelch-like ECH-associated protein 1	93.44%	82.38%
CHEMBL226	P30542	Adenosine A1 receptor	91.24%	95.93%
CHEMBL5608	Q16288	NT-3 growth factor receptor	90.74%	95.89%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	90.62%	93.00%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	88.96%	95.89%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	88.32%	91.11%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	88.28%	94.45%
CHEMBL2563	Q9UQL6	Histone deacetylase 5	87.06%	89.67%
CHEMBL2288	Q13526	Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1	84.96%	91.71%
CHEMBL1902	P62942	FK506-binding protein 1A	84.65%	97.05%
CHEMBL253	P34972	Cannabinoid CB2 receptor	84.15%	97.25%
CHEMBL3137262	O60341	LSD1/CoREST complex	83.90%	97.09%
CHEMBL1937	Q92769	Histone deacetylase 2	83.82%	94.75%
CHEMBL3310	Q96DB2	Histone deacetylase 11	83.10%	88.56%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	82.40%	90.71%
CHEMBL217	P14416	Dopamine D2 receptor	82.33%	95.62%
CHEMBL3202	P48147	Prolyl endopeptidase	82.26%	90.65%
CHEMBL1293249	Q13887	Kruppel-like factor 5	82.14%	86.33%
CHEMBL5203	P33316	dUTP pyrophosphatase	80.91%	99.18%
CHEMBL206	P03372	Estrogen receptor alpha	80.81%	97.64%
CHEMBL333	P08253	Matrix metalloproteinase-2	80.55%	96.31%
CHEMBL3392948	Q9NP59	Solute carrier family 40 member 1	80.44%	95.00%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 146682109
• LOTUS: LTS0213788
• wikiData: Q104977106