Psammaplin A

• CAS: 110659-91-1
• Catalog Number: ACM110659911
• Category: Inhibitors
• Molecular Weight: 664.4
• Molecular Formula: C22H24Br2N4O6S2
• Description: Psammaplin A, a marine metabolite, is a potent inhibitor of HDAC and DNA methyltransferases.
• Synonyms: Bisprasin
• IUPAC Name: (2E)-3-(3-Bromo-4-hydroxyphenyl)-N-[2-[2-[[(2E)-3-(3-bromo-4-hydroxyphenyl)-2-hydroxyiminopropanoyl]amino]ethyldisulfanyl]ethyl]-2-hydroxyiminopropanamide
• Canonical SMILES: O=C(NCCSSCCNC(/C(CC1=CC(Br)=C(O)C=C1)=N/O)=O)/C(CC2=CC(Br)=C(O)C=C2)=N/O
• InChI: InChI=1S/C22H24Br2N4O6S2/c23-15-9-13(1-3-19(15)29)11-17(27-33)21(31)25-5-7-35-36-8-6-26-22(32)18(28-34)12-14-2-4-20(30)16(24)10-14/h1-4,9-10,29-30,33-34H,5-8,11-12H2,(H,25,31)(H,26,32)/b27-17+,28-18+
• InChI Key: LMAFSGDNHVBIHU-XUIWWLCJSA-N
• Melting Point: 170-172 °C
• Density: 1.72±0.1 g/cm³
• Solubility: Slightly soluble in ethyl acetate and methanol
• Appearance: Solid
• Storage: 4°C, stored under nitrogen*In solvent : -80°C, 6 months; -20°C, 1 month (stored under nitrogen).
• Complexity: 717
• Covalently-Bonded Unit Count: 1
• Defined Atom Stereocenter Count: 0
• Exact Mass: 663.94835
• Heavy Atom Count: 36
• Isomeric SMILES: C1=CC(=C(C=C1C/C(=N\O)/C(=O)NCCSSCCNC(=O)/C(=N/O)/CC2=CC(=C(C=C2)O)Br)Br)O
• Monoisotopic Mass: 661.9504
• Physical State: Powder
• Shipping: Can be shipped at room temperature, where not in use may vary.
• Source: Marine sponge
• Storage Conditions: Powder: -20°C for 3 years; In solvent: -80°C for 2 years
• Topological Polar Surface Area: 214 Ų