Cryptophycin 63

Details

• Internal ID: 5d1e1db6-5dd1-495d-a739-badd5eb10d59
• Taxonomy: Organic acids and derivatives > Peptidomimetics > Hybrid peptides
• IUPAC Name: (3R,6R,10R,13E,16S)-16-[(2S,3R)-3-chloro-2-hydroxy-3-phenylpropyl]-10-[(3-chloro-4-methoxyphenyl)methyl]-6-methyl-3-(2-methylpropyl)-1,4-dioxa-8,11-diazacyclohexadec-13-ene-2,5,9,12-tetrone
• SMILES (Canonical): CC1CNC(=O)C(NC(=O)C=CCC(OC(=O)C(OC1=O)CC(C)C)CC(C(C2=CC=CC=C2)Cl)O)CC3=CC(=C(C=C3)OC)Cl
• SMILES (Isomeric): C[C@@H]1CNC(=O)[C@H](NC(=O)/C=C/C[C@H](OC(=O)[C@H](OC1=O)CC(C)C)C[C@@H]([C@@H](C2=CC=CC=C2)Cl)O)CC3=CC(=C(C=C3)OC)Cl
• InChI: InChI=1S/C34H42Cl2N2O8/c1-20(2)15-29-34(43)45-24(18-27(39)31(36)23-9-6-5-7-10-23)11-8-12-30(40)38-26(32(41)37-19-21(3)33(42)46-29)17-22-13-14-28(44-4)25(35)16-22/h5-10,12-14,16,20-21,24,26-27,29,31,39H,11,15,17-19H2,1-4H3,(H,37,41)(H,38,40)/b12-8+/t21-,24+,26-,27+,29-,31-/m1/s1
• InChI Key: HXIRQOOASMSNNB-YNRVWBGASA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₄H₄₂Cl₂N₂O₈
• Molecular Weight: 677.60 g/mol
• Exact Mass: 676.2318217 g/mol
• Topological Polar Surface Area (TPSA): 140.00 Ų
• XlogP: 6.00

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
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	98.54%	94.45%
CHEMBL2581	P07339	Cathepsin D	98.06%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.23%	96.09%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	96.59%	85.14%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	94.81%	91.11%
CHEMBL1293249	Q13887	Kruppel-like factor 5	94.07%	86.33%
CHEMBL2716	Q8WUI4	Histone deacetylase 7	93.88%	89.44%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	92.61%	95.50%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	89.86%	92.62%
CHEMBL1966	Q02127	Dihydroorotate dehydrogenase	88.10%	96.09%
CHEMBL4208	P20618	Proteasome component C5	87.78%	90.00%
CHEMBL2563	Q9UQL6	Histone deacetylase 5	87.54%	89.67%
CHEMBL5896	O75164	Lysine-specific demethylase 4A	86.95%	99.09%
CHEMBL3401	O75469	Pregnane X receptor	86.41%	94.73%
CHEMBL1255126	O15151	Protein Mdm4	86.26%	90.20%
CHEMBL2535	P11166	Glucose transporter	86.15%	98.75%
CHEMBL2335	P42785	Lysosomal Pro-X carboxypeptidase	86.08%	100.00%
CHEMBL4040	P28482	MAP kinase ERK2	85.92%	83.82%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	85.52%	95.56%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	85.47%	99.15%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	84.74%	96.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	84.71%	97.09%
CHEMBL5957	P21589	5'-nucleotidase	84.18%	97.78%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	84.09%	94.00%
CHEMBL253	P34972	Cannabinoid CB2 receptor	84.01%	97.25%
CHEMBL5608	Q16288	NT-3 growth factor receptor	83.72%	95.89%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	83.33%	96.47%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	81.59%	96.90%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	81.51%	97.14%
CHEMBL2413	P32246	C-C chemokine receptor type 1	81.05%	89.50%
CHEMBL4302	P08183	P-glycoprotein 1	81.03%	92.98%
CHEMBL5314	Q06418	Tyrosine-protein kinase receptor TYRO3	80.42%	96.00%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 155802103
• LOTUS: LTS0132894
• wikiData: Q105110611