Tubulysin A
AlkaPlorer ID: AK032905
Synonym: 'Tubulysin A', ''
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]-5-(4-hydroxyphenyl)-2-methylpentanoic acid
Structure
SMILES: CC[C@H](C)[C@H](N=C(O)[C@H]1CCCCN1C)C(=O)N(COC(=O)CC(C)C)[C@H](C[C@@H](OC(C)=O)C1=NC(C(O)=N[C@@H](CC2=CC=C(O)C=C2)C[C@H](C)C(=O)O)=CS1)C(C)C
InChI: InChI=1S/C43H65N5O10S/c1-10-27(6)38(46-40(53)34-13-11-12-18-47(34)9)42(54)48(24-57-37(51)19-25(2)3)35(26(4)5)22-36(58-29(8)49)41-45-33(23-59-41)39(52)44-31(20-28(7)43(55)56)21-30-14-16-32(50)17-15-30/h14-17,23,25-28,31,34-36,38,50H,10-13,18-22,24H2,1-9H3,(H,44,52)(H,46,53)(H,55,56)/t27-,28-,31+,34+,35+,36+,38-/m0/s1
InChIKey: IBEDDHUHZBDXGB-OEJISELMSA-N
Source
| Species | Genus | Family | Order | Class | Phylum | Kingdom | Domain |
|---|---|---|---|---|---|---|---|
| Archangium gephyra | Archangium | Archangiaceae | Myxococcales | Myxococcia | Myxococcota | None | Bacteria |
Properties Information
Molecule Weight: 844.0850000000002
TPSA？: 211.75
MolLogP？: 7.125200000000008
Number of H-Donors: 4
Number of H-Acceptors: 12
RingCount: 3
Activities Information
| Organism | Target Name | Standard Type | Standard Value | Standard Units | doi |
|---|---|---|---|---|---|
| None | Unchecked | IC50 | 750.0 | nM | 10.1016/j.bmcl.2008.03.046 |