Basic information
- CAS
59474-01-0- Standard SMILES
Cc1c2ccccc2c(CSC(=N)N)c2ccccc12- InChIKey
HXWYHTMSLSSLAO-UHFFFAOYSA-N- Molecular formula
- C17H16N2S
- Average molar mass
- 280.4 g/mol
- Monoisotopic mass
- 280.10341969
Overview
a p53 activator with antineoplastic activity; structure in first source
Names & identifiers
- Preferred name
- (10-Methyl-9-anthryl)methyl imidothiocarbamate
- IUPAC
- (10-methylanthracen-9-yl)methyl carbamimidothioate
- English name
- (10-Methyl-9-anthracenyl) carbamimidothioic acid methyl ester hydrochloride
- Molecular formula
- C17H16N2S.ClH
- Molecular weight
- 316.85
Names & synonyms
(10-Methyl-9-anthryl)methyl imidothiocarbamateE9QK2XW6VTNSC 146109NSC-146109DTXSID30208178XI-011RefChem:68144XI011 cpdDTXCID5013066959474-01-0UNII-E9QK2XW6VTNSC146109
Show more names
NSC 146109 HYDROCHLORIDENSC 146109 (HYDROCHLORIDE)XI-011 (NSC 146109 hydrochloride)NSC 146109 hydrochloride, 10 mM in DMSONSC 146109 hydrochloride, Cell-permeable p53 activatorS-(10-Methylanthracen-9-yl)methyl Isothiourea Hydrochloride(10-Methylanthracen-9-yl)methyl Carbamimidothiote Hydrochloride(10-Methylanthracen-9-yl)methyl carbamimidothioate hydrochloride
(10-methylanthracen-9-yl)methyl carbamimidothioateNCIStruc1_001785NCIStruc2_001799CHEMBL1409073SCHEMBL10048252CCG-36633NCGC00014387NCI146109
Database identifiers
- CAS
59474-01-0
Properties
Computed structural properties
- XLogP
- 5.1
- Topological polar surface area
- 75.2 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 3
- Heavy atoms
- 20
- Formal charge
- 0
- Complexity
- 333
Physicochemical properties
- storage temp.
- Desiccate at RT
- solubility
- 10 mM · Soluble to 10 mM in ethanol and to 100 mM in DMSO
- form
- Powder
- color
- White to yellow
- InChI
- 1S/C17H16N2S.ClH/c1-11-12-6-2-4-8-14(12)16(10-20-17(18)19)15-9-5-3-7-13(11)15;/h2-9H,10H2,1H3,(H3,18,19);1H
- InChIKey
- VIBMUYOXJUCEMA-UHFFFAOYSA-N
- SMILES
- S(Cc1c2c(c(c3c1cccc3)C)cccc2)\C(=N/[H])\N.Cl
- FDA UNII
- 9 QK2XW6VT · E9QK2XW6VT
- UNSPSC Code
- 12352200 · 12352200
- NACRES
- 77 · NA.77
- Symbol(GHS)
- 7 · GHS07,GHS08
- Signal word
- Warning
- Hazard statements
- 302 · H302-H351
- Precautionary statements
- 201 · P201-P202-P264-P270-P280-P301+P312-P330-P308+P313-P405-P501
- WGK Germany
- 3 · WGK 3
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
Safety data
- wgk
- WGK 3
- Signal word
- Warning
- Symbol(GHS)
- GHS07,GHS08
- Storage Class
- 11 - Combustible Solids
- Hazard statements
- H302-H351
- Precautionary statements
- P201-P202-P264-P270-P280-P301+P312-P330-P308+P313-P405-P501
Chemistry & industry
Applications
UsesThis molecule inhibits MDMX expression in breast cancer cells through activating p53 resulting in apoptosis in cancer cells.
Suppliers44 total
沈阳中申泽康生物医学技术研究有限公司024-88590548 18698872706 · [email protected]
成都超九八生物科技有限公司13348960310 13348960310 · [email protected]
武汉敬康恩生物医药科技有限公司13720134139 086-15871494362 13720134139 · [email protected]
Nantong HI-FUTURE Biology Co., Ltd.+86-18051384581 · [email protected]
武汉易泰科技有限公司上海分公司18930552037 · [email protected]
安耐吉化学&3A（安徽泽升科技有限公司）021-58432009 400-005-6266 · [email protected]
欧利希（湖北）医药科技有限公司17316404525 17316404525 · [email protected]
江苏艾康生物医药研发有限公司025-5885952 15955137747 · [email protected]
United Life Science020-82099279 18988968278 · [email protected]
InvivoChem中国13549236410 · [email protected]
銳迪國際科技有限公司18024082417 · [email protected]
北京博奥森生物技术有限公司400-901-9800 18611424007 · [email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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