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Panobinostat

CAT: 0127-BUP17792-05Size: 100 mgDry Ice: NoHazardous: No
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CAT#:0127-BUP17792-05Size:100 mg
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CAS Number
404950-80-7
Synonyms
LBH589, NVP-LBH589
MDL Number
MFCD09833242
Purity
=95%
Smiles
Cc1[nH]c2ccccc2c1CCNCc1ccc(\C=C\C(=O)NO)cc1
Storage Conditions
Store at 2-8°C

Chemical Information

Panobinostat

Panobinostat 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 antineoplastic agent, an angiogenesis modulating agent and an EC 3.5.1.98 (histone deacetylase) inhibitor. It is a member of cinnamamides, a hydroxamic acid, a methylindole and a secondary amino compound. It is a conjugate base of a panobinostat(1+).

CAS Number404950-80-7
PubChem CID6918837
IUPAC Name(E)-N-hydroxy-3-[4-[[2-(2-methyl-1H-indol-3-yl)ethylamino]methyl]phenyl]prop-2-enamide
Molecular FormulaC21H23N3O2
Molecular Weight349.4
XLogP3
Topological Polar Surface Area77.2
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count3
Rotatable Bond Count7
Heavy Atom Count26
Formal Charge0
Complexity474
SMILES
CC1=C(C2=CC=CC=C2N1)CCNCC3=CC=C(C=C3)/C=C/C(=O)NO
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+
InChIKey
FPOHNWQLNRZRFC-ZHACJKMWSA-N
Chemical Structure
2D Structure
2D structure of Panobinostat
CAS: 404950-80-7
CID: 6918837
Formula: C21H23N3O2
MW: 349.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight349.4
XLogP33
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count3
Rotatable Bond Count7
Exact Mass349.17902698
Monoisotopic Mass349.17902698
Topological Polar Surface Area77.2 Ų
Heavy Atom Count26
Formal Charge0
Complexity474
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count1
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

Alternative Products

CatalogName
FH26749-01Panobinostat
C8700-100Panobinostat Lactate
CS-O-15678Panobinostat-d4
S1030-1gPanobinostat (LBH589)

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