ChemSpider 2D Image | dolastatin 10 | C42H68N6O6S

dolastatin 10

  • Molecular FormulaC42H68N6O6S
  • Average mass785.091 Da
  • Monoisotopic mass784.492126 Da
  • ChemSpider ID7986684

  • defined stereocentres - 9 of 9 defined stereocentres

More details:

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dolastatin 10
L-Valinamide, N,N-dimethyl-L-valyl-N-[(1S,2R)-2-methoxy-4-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-oxo-3-[[(1S)-2-phenyl-1-(2-thiazolyl)ethyl]amino]propyl]-1-pyrrolidinyl]-1-[(1S)-1-methylpropyl]-4-oxobu tyl]-N-methyl- [ACD/Index Name]
L-valinamide, N,N-dimethyl-L-valyl-N-[(1S,2R)-2-methoxy-4-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-oxo-3-[[(1S)-2-phenyl-1-(2-thiazolyl)ethyl]amino]propyl]-1-pyrrolidinyl]-1-[(1S)-1-methylpropyl]-4-oxobutyl]-N-methyl-
N,N-Dimethyl-L-valyl-N-[(3R,4S,5S)-3-methoxy-1-{(2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-oxo-3-{[(1S)-2-phenyl-1-(1,3-thiazol-2-yl)ethyl]amino}propyl]-1-pyrrolidinyl}-5-methyl-1-oxo-4-heptanyl]-N-methyl-L -valinamid [German] [ACD/IUPAC Name]
N,N-Dimethyl-L-valyl-N-[(3R,4S,5S)-3-methoxy-1-{(2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-oxo-3-{[(1S)-2-phenyl-1-(1,3-thiazol-2-yl)ethyl]amino}propyl]-1-pyrrolidinyl}-5-methyl-1-oxo-4-heptanyl]-N-methyl-L -valinamide [ACD/IUPAC Name]
N,N-Diméthyl-L-valyl-N-[(3R,4S,5S)-3-méthoxy-1-{(2S)-2-[(1R,2R)-1-méthoxy-2-méthyl-3-oxo-3-{[(1S)-2-phényl-1-(1,3-thiazol-2-yl)éthyl]amino}propyl]-1-pyrrolidinyl}-5-méthyl-1-oxo-4-heptanyl]-N-méthyl-L -valinamide [French] [ACD/IUPAC Name]
N,N-dimethyl-L-valyl-N-[(3R,4S,5S)-3-methoxy-1-{(2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-oxo-3-{[(1S)-2-phenyl-1-(1,3-thiazol-2-yl)ethyl]amino}propyl]pyrrolidin-1-yl}-5-methyl-1-oxoheptan-4-yl]-N-methyl-L-valinamide
(2S)-2-[(2S)-2-(dimethylamino)-3-methylbutanamido]-N-[(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-2-{[(1S)-2-phenyl-1-(1,3-thiazol-2-yl)ethyl]carbamoyl}ethyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-N,3-dimethylbutanamide
(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-N-[(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-oxo-3-[[(1S)-2-phenyl-1-(1,3-thiazol-2-yl)ethyl]amino]propyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-N,3-dimethylbutanamide
DLS 10
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

EI946JT51X [DBID]
NSC 376128 [DBID]
UNII:EI946JT51X [DBID]
UNII-EI946JT51X [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous

    • Chemical Class:

      A tetrapeptide that is isolated from the sea hare Dolabella auricularia. It is a potent anticancer agent which inhibits tubulin polymerization. ChEBI CHEBI:67357

    • Bio Activity:

      ADCs cytotoxin MedChem Express HY-15580
      ADCs cytotoxin Microtubule/Tubulin MedChem Express HY-15580
      Antibody-drug conjugates/ADCs Related MedChem Express HY-15580
      Antibody-drug conjugates/ADCs Related; Cell Cycle/DNA Damage; MedChem Express HY-15580
      Dolastatin 10(DLS 10;NSC 376128) is a potent antimitotic peptide from a marine animal, strongly inhibits microtubule assembly; Dolastatin and Dolastatin's analogs are the cytotoxic components in Antib ody-drug conjugates design[C@H]([C@]1([H])CCCN1C(C[C@@H](OC)[C@H]([C@@H](C)CC)N(C([C@@H](NC([C@@H](N(C)[H])C(C)C)=O)C(C)C)=O)C)=O)OC)N[C@@H](CC2=CC=CC=C2)C3=NC=CS3 MedChem Express
      Dolastatin 10(DLS 10;NSC 376128) is a potent antimitotic peptide from a marine animal, strongly inhibits microtubule assembly; Dolastatin and Dolastatin's analogs are the cytotoxic components in Antibody-drug conjugates design (eg. MedChem Express HY-15580
      Dolastatin 10(DLS 10;NSC 376128) is a potent antimitotic peptide from a marine animal, strongly inhibits microtubule assembly; Dolastatin and Dolastatin's analogs are the cytotoxic components in Antibody-drug conjugates design (eg. cAC10-vcMMAE).;IC50 Value:;Target: Tubulin; ADCs toxinDolastatin 10 consists of four amino acids (in order from the amino terminus: dolavaline, valine, dolaisoleucine, and dolaproine), three unique to D. auricularia, linked to an unusual primary amine (dolaphenine, probably derived from phenylalanine) at what would otherwise be its carboxyl terminus. Monomethylauristatin E (MMAE) is a synthetic dolastatin 10 derivative with pronounced activity and toxicity. ;The anti-CD30 monoclonal antibody cAC10 conjugated to the cytotoxic agent monomethyl auristatin E, a synthetic analog of the tubulin polymerization inhibitor dolastatin. MedChem Express HY-15580

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.1±0.1 g/cm3
Boiling Point: 903.6±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 131.4±3.0 kJ/mol
Flash Point: 500.3±34.3 °C
Index of Refraction: 1.537
Molar Refractivity: 219.6±0.3 cm3
#H bond acceptors: 12
#H bond donors: 2
#Freely Rotating Bonds: 21
#Rule of 5 Violations: 3
ACD/LogP: 6.44
ACD/LogD (pH 5.5): 4.02
ACD/BCF (pH 5.5): 283.49
ACD/KOC (pH 5.5): 713.26
ACD/LogD (pH 7.4): 5.42
ACD/BCF (pH 7.4): 7084.98
ACD/KOC (pH 7.4): 17825.74
Polar Surface Area: 162 Å2
Polarizability: 87.1±0.5 10-24cm3
Surface Tension: 45.3±3.0 dyne/cm
Molar Volume: 703.4±3.0 cm3

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