Psammaplin A

CAS	110659-91-1
Structure
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
Molecular Weight	664.4
Molecular Formula	C22H24Br2N4O6S2
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
Purity	95%+
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
Storage Conditions	Powder: -20°C for 3 years In solvent: -80°C for 2 years
Topological Polar Surface Area	214 Ų