Basic information
- CAS
326918-98-3- Standard SMILES
Cn1c(=O)[nH]c(=O)c2c1nc(SCC(N)=O)n2Cc1cccc(Br)c1- InChIKey
HKKJJBUQMXEHOW-UHFFFAOYSA-N- Molecular formula
- C15H14BrN5O3S
- Average molar mass
- 424.3 g/mol
- Monoisotopic mass
- 423.00007
Names & identifiers
- Preferred name
- B-Raf IN 14
- IUPAC
- 2-[7-[(3-bromophenyl)methyl]-3-methyl-2,6-dioxopurin-8-yl]sulfanylacetamide
- English name
- Acetamide, 2-[[7-[(3-bromophenyl)methyl]-2,3,6,7-tetrahydro-3-methyl-2,6-dioxo-1H-purin-8-yl]thio]-
- Molecular formula
- C15H14BrN5O3S
- Molecular weight
- 424.27
Names & synonyms
B-Raf IN 14326918-98-32-((7-(3-Bromobenzyl)-3-methyl-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-8-yl)thio)acetamideWAY-3108192-({7-[(3-bromophenyl)methyl]-3-methyl-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-8-yl}sulfanyl)acetamideAcetamide, 2-[[7-[(3-bromophenyl)methyl]-2,3,6,7-tetrahydro-3-methyl-2,6-dioxo-1H-purin-8-yl]thio]-2-{[7-(3-bromobenzyl)-3-methyl-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-8-yl]thio}acetamidepurine-2,6-dione, 252-[7-[(3-bromophenyl)methyl]-3-methyl-2,6-dioxopurin-8-yl]sulfanylacetamideOprea1_449943Oprea1_530237MLS001213129
Show more names
2-{[7-(3-BROMOBENZYL)-3-METHYL-2,6-DIOXO-2,3,6,7-TETRAHYDRO-1H-PURIN-8-YL]SULFANYL}ACETAMIDE
CHEMBL517286orb1745154BDBM25382HMS2870F14EX-A16997AKOS000578680DA-71705SMR000514361
Database identifiers
Properties
Computed structural properties
- XLogP
- 1.5
- Topological polar surface area
- 136 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 5
- Heavy atoms
- 25
- Formal charge
- 0
- Complexity
- 565
Physicochemical properties
- Density
- 1.81 · 1.81±0.1 g/cm3(Predicted)
- pka
- 9.35 · 9.35±0.70(Predicted)
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
GHS classification
GHS Classification
Warning
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.
Hazard information
Hazard Classes and CategoriesAcute Tox. 4 (100%)
Chemistry & industry
Applications
UsesB-Raf IN 14 (Comp 25) is a BRAF inhibitor with IC50 value of 11.08 μM, which can be used in cancer-related research[1].
Suppliers14 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]
上海毕得医药科技股份有限公司400-1647117 13681763483 · [email protected]
北京博奥森生物技术有限公司400-901-9800 18611424007 · [email protected]
上海陶术生物科技股份有限公司+1-781-999-5354; +1-00000000000 · [email protected]
淄博航宇生物科技发展有限公司13053322091 13053322091 · [email protected]
上海阿拉丁生化科技股份有限公司6206333 13167063860 · [email protected]
上海源叶生物科技有限公司18916372613 · [email protected]
Shenyang Zhongshen Zekang Biomedical Technology Research Co., Ltd+86-18341751992 +86-15382112998 · [email protected]
Aladdin Scientific[email protected]
TargetMol中国（陶术生物）4008200310 15002144251 · [email protected]
上海一飞生物科技有限公司021-65675885 18964387627 · [email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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