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2-Propenamide,N-hydroxy-3-[4-[[[2-(2-methyl-1H-indol-3-yl)ethyl]amino]methyl]phenyl]-, (2E)-(CAS No. 404950-80-7)

2-Propenamide,N-hydroxy-3-[4-[[[2-(2-methyl-1H-indol-3-yl)ethyl]amino]methyl]phenyl]-, (2E)- C21H23N3O2 (cas 404950-80-7) Molecular Structure

404950-80-7 Structure

Identification and Related Records

【Name】
2-Propenamide,N-hydroxy-3-[4-[[[2-(2-methyl-1H-indol-3-yl)ethyl]amino]methyl]phenyl]-, (2E)-
【CAS Registry number】
404950-80-7
【Synonyms】
LBH589
N-Hydroxy-3-[4-[2-(2-methyl-1H-indol-3-yl)ethylaminomethyl]phenyl]-2(E)-propenamide
【Molecular Formula】
C21H23N3O2 (Products with the same molecular formula)
【Molecular Weight】
349.43
【Inchi】
InChI=1/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+
【MOL File】
404950-80-7.mol

Chemical and Physical Properties

【Appearance】
Yellow solid
【Density】
1.241 g/cm3
【Refractive Index】
1.682
【Solubilities】
Soluble in DMSO and methanol

Safety and Handling

【Specification】

The IUPAC name of Panobinostat is (E)-N-hydroxy-3-[4-[[2-(2-methyl-1H-indol-3-yl)ethylamino]methyl]phenyl]prop-2-enamide. With the CAS registry number 404950-80-7, it is also named as 2-Propenamide, N-hydroxy-3-(4-(((2-(2-methyl-1H-indol-3-yl)ethyl)amino)methyl)phenyl)-, (2E)-. The product's category is Intracellular Signaling. It is yellow solid which is soluble in DMSO and methanol.

The other characteristics of this product can be summarized as: (1)ACD/LogP: 3.62; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.58; (4)ACD/LogD (pH 7.4): 1.63; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 3.42; (7)ACD/KOC (pH 5.5): 2.04; (8)ACD/KOC (pH 7.4): 22.9; (9)#H bond acceptors: 5; (10)#H bond donors: 4; (11)#Freely Rotating Bonds: 8; (12)Index of Refraction: 1.682; (13)Molar Refractivity: 106.66 cm3; (14)Molar Volume: 281.4 cm3; (15)Polarizability: 42.28×10-24 cm3; (16)Surface Tension: 58.2 dyne/cm; (17)Rotatable Bond Count: 7; (18)Tautomer Count: 3; (19)Exact Mass: 349.179027; (20)MonoIsotopic Mass: 349.179027; (21)Topological Polar Surface Area: 77.2; (22)Heavy Atom Count: 26; (23)Complexity: 474.

Uses of Panobinostat: It is an experimental drug developed by Novartis for the treatment of cancer. And it inhibits one or more of the histone deacetylase enzymes, a mechanism leading to apoptosis of malignant cells via multiple pathways.

People can use the following data to convert to the molecule structure.
1. SMILES:O=C(NO)\C=C\c1ccc(cc1)CNCCc3c2ccccc2nc3C
2. InChI:InChI=1/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+

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