RUBOXISTAURIN HYDROCHLORIDE

Iupac Name：(18S)-18-[(dimethylamino)methyl]-17-oxa-4,14,21-triazahexacyclo[19.6.1.17,14.02,6.08,13.022,27]nonacosa-1(28),2(6),7(29),8,10,12,22,24,26-nonaene-3,5-dione;hydrochloride

CAS No.: 169939-93-9

Molecular Weight：505.015

Modify Date.: 2021-09-01 07:08

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1. Names and Identifiers

1.1 Name: RUBOXISTAURIN HYDROCHLORIDE
1.2 Synonyms: (9S)-9-[(DiMethylaMino)Methyl]-6,7,10,11-tetrahydro-9H,18H-5,21:12,17-DiMethenodibenzo[e,k]pyrrolo[3,4-h][1,4,13]oxadiazacyclohexadecine-18,20(19H)-dione Hydrochloride (S)-9-[(Dimethylamino)methyl]-6,7,10,11-tetrahydro-9H,18H-5,21:12,17-dimethenodibenzo[e,k]pyrrolo[3,4-h][1,4,13]oxadiazacyclohexadecine-18,20(19H)-dione monohydrochloride LY 333531 hydrochloride - Ruboxistaurin Ruboxistaurin HCl Ruboxistaurin Hydrochloride Ruboxistaurin(LY333531HCl)

1.3 CAS No.: 169939-93-9

1.4 CID: 9870785

1.5 Molecular Formula: C28H29ClN4O3 (isomer)

1.6 Inchi: InChI=1S/C28H28N4O3.ClH/c1-30(2)15-18-11-12-31-16-21(19-7-3-5-9-23(19)31)25-26(28(34)29-27(25)33)22-17-32(13-14-35-18)24-10-6-4-8-20(22)24;/h3-10,16-18H,11-15H2,1-2H3,(H,29,33,34);1H/t18-;/m0./s1

1.7 InChkey: NYQIEYDJYFVLPO-FERBBOLQSA-N

1.8 Canonical Smiles: CN(C)CC1CCN2C=C(C3=CC=CC=C32)C4=C(C5=CN(CCO1)C6=CC=CC=C65)C(=O)NC4=O.Cl

1.9 Isomers Smiles: CN(C)C[C@@H]1CCN2C=C(C3=CC=CC=C32)C4=C(C5=CN(CCO1)C6=CC=CC=C65)C(=O)NC4=O.Cl

2. Properties

3.1 Precise Quality: 504.19300

3.1 PSA: 68.50000

3.1 logP: 4.64450

3.1 Solubility: DMSO: soluble10mg/mL, clear

3.2 Appearance: orange-red

3.3 Color/Form: orange-red

3.4 Water Solubility: DMSO: soluble10mg/mL, clear

3. Safety and Handling

4.1 WGK Germany: 3

4. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

no data available

2.2 GHS label elements, including precautionary statements

Pictogram(s)	no data available
Signal word	no data available
Hazard statement(s)	no data available
Precautionary statement(s)
Prevention	no data available
Response	no data available
Storage	no data available
Disposal	no data available

2.3 Other hazards which do not result in classification

no data available

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5. Other Information

5.0 Uses: Ruboxistaurin is a protein kinase C (PKC) β inhibitor, exhibits significant anti-angiogenic activity that reduces the response of vascular endothelial cells to stimulation by vascular endothelial grow th factor (VEGF). Ruboxistaurin is used in treatment of diabetic microvascular complications.

6. Computational chemical data