CAS No.488832-69-5,Elesclomol Suppliers

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Basic Information

Molecular Structure:
CAS No.:	488832-69-5
Name:	Elesclomol
Article Data:	6

Formula:	C₁₉H₂₀N₄O₂S₂
Molecular Weight:	400.525
Synonyms:	Propanedioicacid, bis[2-methyl-2-(phenylthioxomethyl)hydrazide] (9CI);NSC174939;STA 4783;Propanedioic acid,1,3-bis[2-methyl-2-(phenylthioxomethyl)hydrazide];
Density:	1.313 g/cm³
PSA:	128.86000
LogP:	2.83570

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Specification

1. Introduction of Elesclomol

Elesclomol, with the IUPAC name of 1-N',3-N'-bis(Benzenecarbonothioyl)-1-N',3-N'-dimethylpropanedihydrazide, is one kind of powder. It belongs to the product category of APIs. This chemical's classification code is Administered in combination with taxanes for the treatment of solid-tumor cancer, non-small cell lung cancer, melanoma, sarcoma. In addition, it is a drug that triggers apoptosis (programmed cell death) in cancer cells.

2. Properties of Elesclomol

Physical properties about Elesclomol are: (1) ACD/LogP: 1.98; (2) # of Rule of 5 Violations: 0; (3) ACD/LogD (pH 5.5): 1.97; (4) ACD/LogD (pH 7.4): 1.54; (5) ACD/BCF (pH 5.5): 18.25; (6) ACD/BCF (pH 7.4): 6.83; (7) ACD/KOC (pH 5.5): 276.54; (8) ACD/KOC (pH 7.4): 103.44; (9) #H bond acceptors: 6; (10) #H bond donors: 2; (11) #Freely Rotating Bonds: 6; (12) Polar Surface Area: 111.28 Å²; (13) Index of Refraction: 1.667; (14) Molar Refractivity: 113.62 cm³; (15) Molar Volume: 305 cm³; (16) Surface Tension: 66.9 dyne/cm; (17) Density: 1.313 g/cm³.

3. Structure Descriptors of Elesclomol

You can still convert the following datas into molecular structure:
(1) SMILES: S=C(N(NC(=O)CC(=O)NN(C(=S)c1ccccc1)C)C)c2ccccc2
(2) InChI: InChI=1/C19H20N4O2S2/c1-22(18(26)14-9-5-3-6-10-14)20-16(24)13-17(25)21-23(2)19(27)15-11-7-4-8-12-15/h3-12H,13H2,1-2H3,(H,20,24)(H,21,25)
(3) InChIKey: BKJIXTWSNXCKJH-UHFFFAOYAT