Tubulysin D

Details

• Internal ID: 0f09e37f-3395-42a9-a6f3-d3bd23e8021e
• 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-4-methyl-3-[3-methylbutanoyloxymethyl-[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-phenylpentanoic acid
• InChI: InChI=1S/C43H65N5O9S/c1-10-28(6)38(46-40(52)34-18-14-15-19-47(34)9)42(53)48(25-56-37(50)20-26(2)3)35(27(4)5)23-36(57-30(8)49)41-45-33(24-58-41)39(51)44-32(21-29(7)43(54)55)22-31-16-12-11-13-17-31/h11-13,16-17,24,26-29,32,34-36,38H,10,14-15,18-23,25H2,1-9H3,(H,44,51)(H,46,52)(H,54,55)/t28-,29-,32+,34+,35+,36+,38-/m0/s1
• InChI Key: SAJNCFZAPSBQTQ-HZZFHOQESA-N
• Popularity: 14 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₃H₆₅N₅O₉S
• Molecular Weight: 828.10 g/mol
• Exact Mass: 827.45029984 g/mol
• Topological Polar Surface Area (TPSA): 213.00 Ų
• XlogP: 5.00

Synonyms

• 309935-57-7
• (+)-Tubulysin D
• QKA34PE4DB
• CHEBI:80036
• UNII-QKA34PE4DB
• (2S,4R)-4-[[2-[(1R,3R)-1-acetyloxy-4-methyl-3-[3-methylbutanoyloxymethyl-[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]pentyl]-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)((3-methyl-1-oxobutoxy)methyl)amino)pentyl)-4-thiazolyl)carbonyl)amino)-alpha-methyl-, (alphaS,.gamm
• CHEMBL455213
• SCHEMBL12219631
• EX-A5466D
• HY-N2348
• BDBM50483306
• AKOS040740474
• CS-0021785
• Q27149183
• 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)((3-METHYL-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	99.86%	98.95%
CHEMBL221	P23219	Cyclooxygenase-1	99.23%	90.17%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	98.81%	96.09%
CHEMBL4072	P07858	Cathepsin B	96.65%	93.67%
CHEMBL1795139	Q8IU80	Transmembrane protease serine 6	94.45%	98.33%
CHEMBL2693	Q9UIQ6	Cystinyl aminopeptidase	93.98%	97.64%
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	93.41%	95.17%
CHEMBL3359	P21462	Formyl peptide receptor 1	92.94%	93.56%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	91.89%	85.14%
CHEMBL226	P30542	Adenosine A1 receptor	91.56%	95.93%
CHEMBL253	P34972	Cannabinoid CB2 receptor	90.90%	97.25%
CHEMBL6007	O75762	Transient receptor potential cation channel subfamily A member 1	90.57%	92.17%
CHEMBL340	P08684	Cytochrome P450 3A4	90.07%	91.19%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	89.76%	93.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	88.12%	95.56%
CHEMBL240	Q12809	HERG	87.71%	89.76%
CHEMBL3837	P07711	Cathepsin L	85.69%	96.61%
CHEMBL4227	P25090	Lipoxin A4 receptor	85.05%	100.00%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	83.97%	99.23%
CHEMBL3060	Q9Y345	Glycine transporter 2	83.81%	99.17%
CHEMBL3430907	Q96GD4	Aurora kinase B/Inner centromere protein	83.56%	97.50%
CHEMBL5028	O14672	ADAM10	82.28%	97.50%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	81.79%	90.71%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	81.15%	92.62%
CHEMBL3024	P53350	Serine/threonine-protein kinase PLK1	80.74%	97.43%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 12134546
• LOTUS: LTS0056363
• wikiData: Q27149183