Molecule ID: 6918837

IUPAC Name: (E)-N-hydroxy-3-[4-[[2-(2-methyl-1H-indol-3-yl)ethylamino]methyl]phenyl]prop-2-enamide

Description: The molecule is a hydroxamic acid obtained by formal condensation of the carboxy group of (2E)-3-[4-({[2-(2-methylindol-3-yl)ethyl]amino}methyl)phenyl]prop-2-enoic acid with the amino group of hydroxylamine. A histone deacetylase inhibitor used (as its lactate salt) in combination with bortezomib and dexamethasone for the treatment of multiple myeloma. It has a role as an EC 3.5.1.98 (histone deacetylase) inhibitor, an antineoplastic agent and an angiogenesis modulating agent. It is a hydroxamic acid, a member of cinnamamides, a secondary amino compound and a methylindole. It is a conjugate base of a panobinostat(1+).

SMILES: Cc1[nH]c2ccccc2c1CCNCc1ccc(/C=C/C(O)=NO)cc1

SELFIES: [C][C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Ring1][=Branch2][C][C][N][C][C][=C][C][=C][Branch1][=Branch2][/C][=C][/C][Branch1][C][O][=N][O][C][=C][Ring1][N]

InChI: InChI=1S/C21H23N3O2/c1-15-18(19-4-2-3-5-20(19)23-15)12-13-22-14-17-8-6-16(7-9-17)10-11-21(25)24-26/h2-11,22-23,26H,12-14H2,1H3,(H,24,25)/b11-10+

Molecular Properties:
- Polar Surface Area: 77.2 Ų
- LogP: 3.0