Tubulysin E

Details

• Internal ID: 4a00cdde-7fc7-49b1-babb-f173e222a60c
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Dipeptides
• IUPAC Name: (2S,4R)-4-[[2-[(1R,3R)-1-acetyloxy-3-[butanoyloxymethyl-[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-phenylpentanoic acid
• InChI: InChI=1S/C42H63N5O9S/c1-9-16-36(49)55-25-47(41(52)37(27(5)10-2)45-39(51)33-19-14-15-20-46(33)8)34(26(3)4)23-35(56-29(7)48)40-44-32(24-57-40)38(50)43-31(21-28(6)42(53)54)22-30-17-12-11-13-18-30/h11-13,17-18,24,26-28,31,33-35,37H,9-10,14-16,19-23,25H2,1-8H3,(H,43,50)(H,45,51)(H,53,54)/t27-,28-,31+,33+,34+,35+,37-/m0/s1
• InChI Key: SEIXESXDPXDGRK-CAPJTEJHSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₂H₆₃N₅O₉S
• Molecular Weight: 814.00 g/mol
• Exact Mass: 813.43464978 g/mol
• Topological Polar Surface Area (TPSA): 213.00 Ų
• XlogP: 4.60

Synonyms

• 309935-58-8
• SXT0V84S0H
• UNII-SXT0V84S0H
• Benzenepentanoic acid, gamma-(((2-((1R,3R)-1-(acetyloxy)-4-methyl-3-(((2S,3S)-3-methyl-2-((((2R)-1-methyl-2-piperidinyl)carbonyl)amino)-1-oxopentyl)((1-oxobutoxy)methyl)amino)pentyl)-4-thiazolyl)carbonyl)amino)-alpha-methyl-, (alphaS,gammaR)-
• CHEBI:80037
• EX-A5466E
• HY-N2346
• AKOS040740943
• CS-0021783
• Q27149185
• (2S,4R)-4-[[2-[(1R,3R)-1-acetyloxy-3-[butanoyloxymethyl-[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-phenylpentanoic acid
• BENZENEPENTANOIC ACID, .GAMMA.-(((2-((1R,3R)-1-(ACETYLOXY)-4-METHYL-3-(((2S,3S)-3-METHYL-2-((((2R)-1-METHYL-2-PIPERIDINYL)CARBONYL)AMINO)-1-OXOPENTYL)((1-OXOBUTOXY)METHYL)AMINO)PENTYL)-4-THIAZOLYL)CARBONYL)AMINO)-.ALPHA.-METHYL-, (.ALPHA.S,.GAMMA.R)-

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	99.88%	98.95%
CHEMBL221	P23219	Cyclooxygenase-1	99.54%	90.17%
CHEMBL240	Q12809	HERG	98.75%	89.76%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	98.69%	96.09%
CHEMBL4072	P07858	Cathepsin B	98.02%	93.67%
CHEMBL1795139	Q8IU80	Transmembrane protease serine 6	94.86%	98.33%
CHEMBL253	P34972	Cannabinoid CB2 receptor	93.95%	97.25%
CHEMBL340	P08684	Cytochrome P450 3A4	93.59%	91.19%
CHEMBL2693	Q9UIQ6	Cystinyl aminopeptidase	93.28%	97.64%
CHEMBL3359	P21462	Formyl peptide receptor 1	92.92%	93.56%
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	92.09%	95.17%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	90.63%	85.14%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	90.29%	93.00%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	89.59%	99.23%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	88.74%	95.56%
CHEMBL3060	Q9Y345	Glycine transporter 2	88.49%	99.17%
CHEMBL4835	P00338	L-lactate dehydrogenase A chain	87.08%	95.34%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	86.87%	92.62%
CHEMBL4227	P25090	Lipoxin A4 receptor	86.71%	100.00%
CHEMBL3430907	Q96GD4	Aurora kinase B/Inner centromere protein	86.63%	97.50%
CHEMBL6007	O75762	Transient receptor potential cation channel subfamily A member 1	85.83%	92.17%
CHEMBL3837	P07711	Cathepsin L	85.49%	96.61%
CHEMBL2535	P11166	Glucose transporter	82.98%	98.75%
CHEMBL215	P09917	Arachidonate 5-lipoxygenase	82.02%	92.68%
CHEMBL230	P35354	Cyclooxygenase-2	81.11%	89.63%
CHEMBL5608	Q16288	NT-3 growth factor receptor	80.62%	95.89%
CHEMBL235	P37231	Peroxisome proliferator-activated receptor gamma	80.32%	95.39%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 12134547
• LOTUS: LTS0088111
• wikiData: Q27149185