ChemSpider 2D Image | Romidepsin | C24H36N4O6S2

Romidepsin

  • Molecular FormulaC24H36N4O6S2
  • Average mass540.696 Da
  • Monoisotopic mass540.207642 Da
  • ChemSpider ID10122002

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 4 of 4 defined stereocentres

More details:

Featured data source
The Merck Index Online

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

(1S,4S,7Z,10S,21R)-7-Ethyliden-4,21-diisopropyl-2-oxa-12,13-dithia-5,8,20,23-tetraazabicyclo[8.7.6]tricos-16-en-3,6,9,19,22-penton [German] [ACD/IUPAC Name]
(1S,4S,7Z,10S,21R)-7-ethylidene-4,21-di(propan-2-yl)-2-oxa-12,13-dithia-5,8,20,23-tetraazabicyclo[8.7.6]tricos-16-ene-3,6,9,19,22-pentone
(1S,4S,7Z,10S,21R)-7-Ethylidene-4,21-diisopropyl-2-oxa-12,13-dithia-5,8,20,23-tetraazabicyclo[8.7.6]tricos-16-ene-3,6,9,19,22-pentone [ACD/IUPAC Name]
(1S,4S,7Z,10S,21R)-7-Éthylidène-4,21-diisopropyl-2-oxa-12,13-dithia-5,8,20,23-tétraazabicyclo[8.7.6]tricos-16-ène-3,6,9,19,22-pentone [French] [ACD/IUPAC Name]
128517-07-7 [RN]
2-Oxa-12,13-dithia-5,8,20,23-tetraazabicyclo[8.7.6]tricos-16-ene-3,6,9,19,22-pentone, 7-ethylidene-4,21-bis(1-methylethyl)-, (1S,4S,7Z,10S,21R)- [ACD/Index Name]
CX3T89XQBK
Cyclo[(2Z)-2-amino-2-butenoyl-L-valyl-(3S,4E)-3-hydroxy-7-mercapto-4-heptenoyl-D-valyl-D-cysteinyl] cyclic (35)-disulfide
Depsipeptide [Wiki]
L-Valine, N-((3S,4E)-3-hydroxy-7-mercapto-1-oxo-4-heptenyl)-D-valyl-D-cysteinyl-(2Z)-2-amino-2-butenoxyl-, (4-1)-lactone, cyclic (1-2)-disulfide
More...

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

8656 [DBID]
FK228 [DBID]
FR901228 [DBID]
FK 228 [DBID]
FK-228 [DBID]
FR 901228 [DBID]
FR-901228 [DBID]
NSC 630176 [DBID]
NSC-630176 [DBID]
  • References
  • Experimental Physico-chemical Properties
  • Miscellaneous

    • Chemical Class:

      A cyclodepsipeptide consisting of the cyclic disulfide of (2<stereo>Z</stereo>)-2-aminobut-2-enoyl, <stereo>L</stereo>-valyl, (3<stereo>S</stereo>,4<stereo>E</stereo>)-3-hydroxy-7-sulfanylhept-4-enoyl , <stereo>D</stereo>-valyl and <stereo>D</stereo>-cysteinyl residues coupled in sequence and cyclised head-to tail. ChEBI CHEBI:61080
      A cyclodepsipeptide consisting of the cyclic disulfide of (2Z)-2-aminobut-2-enoyl, L-valyl, (3S,4E)-3-hydroxy-7-sulfanylhept-4-enoyl, D-valyl and D-cysteinyl residues coupled in sequence and cyclised head-to tail. ChEBI CHEBI:61080

    • Bio Activity:

      Biochemicals & small molecules/Antagonists & inhibitors Hello Bio HB1386
      Deacetylases Tocris Bioscience 3515
      Enzymes Tocris Bioscience 3515
      Enzymes/Deacetylase/Histone deacetylase (HDAC) Hello Bio HB1386
      Histone Deacetylases Tocris Bioscience 3515
      Potent and selective class I histone deacetylase inhibitor; antitumor Tocris Bioscience 3515
      Potent and selective histone deacetylase (HDAC) inhibitor. Selective for class I HDAC1 and HDAC2 over class II HDAC4 and HDAC6 (IC<sub>50</sub> values are 36, 47, 510 nM and 14 &micro;M respectively). Induces human fetal hemoglobin. Shows growth inhibitory, apoptotic and anti-tumor actions. Hello Bio HB1386
      Potent and selective inhibitor of class I histone deacetylases (HDACs) (IC50 values are 36, 47, 510 and 14,000 nM for HDAC1, HDAC2, HDAC4 and HDAC6 respectively). Exhibits cytotoxicity against various human tumor cell lines; also exhibits antitumor activity against human tumor xenografts. Tocris Bioscience 3515
      Potent, selective HDAC1 / HDAC2 inhibitor Hello Bio HB1386

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

Density: 1.2±0.1 g/cm3
Boiling Point: 942.8±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 137.3±3.0 kJ/mol
Flash Point: 524.0±34.3 °C
Index of Refraction: 1.529
Molar Refractivity: 142.0±0.3 cm3
#H bond acceptors: 10
#H bond donors: 4
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 2
ACD/LogP: 0.95
ACD/LogD (pH 5.5): 1.04
ACD/BCF (pH 5.5): 3.65
ACD/KOC (pH 5.5): 88.00
ACD/LogD (pH 7.4): 1.04
ACD/BCF (pH 7.4): 3.65
ACD/KOC (pH 7.4): 87.99
Polar Surface Area: 193 Å2
Polarizability: 56.3±0.5 10-24cm3
Surface Tension: 39.7±3.0 dyne/cm
Molar Volume: 460.4±3.0 cm3

Click to predict properties on the Chemicalize site


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