12'-Sulfoxythiocoraline

Details

• Internal ID: 0878f47d-daf3-4292-9a02-2cad8868d51d
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Oligopeptides
• IUPAC Name: 3-hydroxy-N-[(1R,7S,11S,14R,20S,24S)-20-[(3-hydroxyquinoline-2-carbonyl)amino]-2,12,15,25-tetramethyl-11-(methylsulfanylmethyl)-24-(methylsulfinylmethyl)-3,6,10,13,16,19,23,26-octaoxo-9,22,28,29-tetrathia-2,5,12,15,18,25-hexazabicyclo[12.12.4]triacontan-7-yl]quinoline-2-carboxamide
• InChI: InChI=1S/C48H56N10O13S6/c1-55-31-22-75-76-23-32(46(68)58(4)34(24-77(6)71)48(70)74-20-30(42(64)50-17-37(55)61)54-44(66)40-36(60)16-26-12-8-10-14-28(26)52-40)56(2)38(62)18-49-41(63)29(19-73-47(69)33(21-72-5)57(3)45(31)67)53-43(65)39-35(59)15-25-11-7-9-13-27(25)51-39/h7-16,29-34,59-60H,17-24H2,1-6H3,(H,49,63)(H,50,64)(H,53,65)(H,54,66)/t29-,30-,31+,32+,33+,34+,77?/m1/s1
• InChI Key: XRYLVSUVRUMAJZ-YQSGVVGDSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₈H₅₆N₁₀O₁₃S₆
• Molecular Weight: 1173.40 g/mol
• Exact Mass: 1172.23525892 g/mol
• Topological Polar Surface Area (TPSA): 461.00 Ų
• XlogP: 1.70

Synonyms

• 3-hydroxy-N-((1R,7S,11S,14R,20S,24S)-20-((3-hydroxyquinoline-2-carbonyl)amino)-2,12,15,25-tetramethyl-11-(methylsulfanylmethyl)-24-(methylsulfinylmethyl)-3,6,10,13,16,19,23,26-octaoxo-9,22,28,29-tetrathia-2,5,12,15,18,25-hexazabicyclo(12.12.4)triacontan-7-yl)quinoline-2-carboxamide
• 3-hydroxy-N-[(1R,7S,11S,14R,20S,24S)-20-[(3-hydroxyquinoline-2-carbonyl)amino]-2,12,15,25-tetramethyl-11-(methylsulfanylmethyl)-24-(methylsulfinylmethyl)-3,6,10,13,16,19,23,26-octaoxo-9,22,28,29-tetrathia-2,5,12,15,18,25-hexazabicyclo[12.12.4]triacontan-7-yl]quinoline-2-carboxamide
• RefChem:78084
• CHEBI:219683
• 3-hydroxy-N-[(1R,7S,11S,14R,20S,24S)-20-[(3-hydroxyquinoline-2-carbonyl)amino]-2,12,15,25-tetramethyl-11-(methylsulanylmethyl)-24-(methylsulinylmethyl)-3,6,10,13,16,19,23,26-octaoxo-9,22,28,29-tetrathia-2,5,12,15,18,25-hexazabicyclo[12.12.4]triacontan-7-yl]quinoline-2-carboxamide

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
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	99.24%	96.09%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	99.12%	85.14%
CHEMBL2107	P61073	C-X-C chemokine receptor type 4	97.40%	93.10%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	96.81%	91.11%
CHEMBL2581	P07339	Cathepsin D	96.22%	98.95%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	91.60%	90.71%
CHEMBL4208	P20618	Proteasome component C5	91.46%	90.00%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	91.20%	99.23%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	89.40%	94.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	87.97%	95.56%
CHEMBL202	P00374	Dihydrofolate reductase	86.23%	89.92%
CHEMBL2378	P30307	Dual specificity phosphatase Cdc25C	86.01%	96.67%
CHEMBL2335	P42785	Lysosomal Pro-X carboxypeptidase	85.58%	100.00%
CHEMBL1907600	Q00535	Cyclin-dependent kinase 5/CDK5 activator 1	85.29%	93.03%
CHEMBL1806	P11388	DNA topoisomerase II alpha	83.61%	89.00%
CHEMBL1907598	P05106	Integrin alpha-V/beta-3	82.87%	95.71%
CHEMBL3038469	P24941	CDK2/Cyclin A	82.36%	91.38%
CHEMBL2535	P11166	Glucose transporter	82.15%	98.75%
CHEMBL2096618	P11274	Bcr/Abl fusion protein	82.07%	85.83%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	80.01%	96.90%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 53474960
• LOTUS: LTS0125345
• wikiData: Q77568143