Basic information
- CAS
149092-50-2- Standard SMILES
COc1cc(C=C(C#N)C(N)=O)cc(CSc2nc3ccccc3s2)c1O- InChIKey
KXDONFLNGBQLTN-UHFFFAOYSA-N- Molecular formula
- C19H15N3O3S2
- Average molar mass
- 397.5 g/mol
- Monoisotopic mass
- 397.0554837
Names & identifiers
- Preferred name
- 3-[3-[(1,3-Benzothiazol-2-ylthio)methyl]-4-hydroxy-5-methoxyphenyl]-2-cyano-2-propenamide
- IUPAC
- 3-[3-(1,3-benzothiazol-2-ylsulfanylmethyl)-4-hydroxy-5-methoxyphenyl]-2-cyanoprop-2-enamide
- English name
- AG 825
- Molecular formula
- C19H15N3O3S2
- Molecular weight
- 397.47
Names & synonyms
149092-50-2Tyrphostin AG-8253-(3-((Benzo[d]thiazol-2-ylthio)methyl)-4-hydroxy-5-methoxyphenyl)-2-cyanoacrylamideHMS1362L03TyrphCCG-100612IDI1_002186SR-01000597586Q27145279KBioGR_000522KBioSS_000522SCHEMBL1704700
Show more names
AG 825Zinc02572484TYRPHOSTIN C15AG 825 USP/EP/BPTYRPHOSTIN AG 825AG-825, 10 mM in DMSOAG 825, ErbB2 inhibitorAG 825 (Tyrphostin AG 825)AG 825 - CAS 149092-50-2 - Calbiochem4-HYDROXY-3-METHOXY-5-(BENZOTHIAZOLYLTHIOMETHYL)BENZYLIDENECYANOACETAMIDE
SCHEMBL30362989KBio2_000522KBio2_003090KBio2_005658KBio3_000943KBio3_000944(E)-3-(3-((benzo[d]thiazol-2-ylthio)methyl)-4-hydroxy-5-methoxyphenyl)-2-cyanoacrylamideBio2_000431
Database identifiers
- CAS
149092-50-2
Properties
Computed structural properties
- XLogP
- 3.6
- Topological polar surface area
- 163 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 7
- Rotatable bonds
- 6
- Heavy atoms
- 27
- Formal charge
- 0
- Complexity
- 621
Physicochemical properties
- storage temp.
- 20 °C · −20°C
- solubility
- DMSO: soluble
- form
- Yellow solid
- color
- Light yellow to yellow
- Sensitive
- Light Sensitive
- InChI
- 1S/C19H15N3O3S2/c1-25-15-8-11(6-12(9-20)18(21)24)7-13(17(15)23)10-26-19-22-14-4-2-3-5-16(14)27-19/h2-8,23H,10H2,1H3,(H2,21,24)/b12-6+
- InChIKey
- KXDONFLNGBQLTN-WUXMJOGZSA-N
- SMILES
- COc1cc(cc(CSc2nc3ccccc3s2)c1O)\C=C(/C#N)C(N)=O
- UNSPSC Code
- 12352200 · 12352200
- NACRES
- 77 · NA.77
- PPE
- 95 · Eyeshields, Gloves, type N95 (US)
- Safety Statements
- 22 · 22-24/25
- WGK Germany
- 3 · 3
- Storage Class
- 11 · 11 - Combustible Solids
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
- PPE
- Eyeshields, Gloves, type N95 (US)
- wgk
- 3
- safety_code
- 22-24/25
- Storage Class
- 11 - Combustible Solids
Chemistry & industry
Applications
UsesA selective ErbB2 inhibitor
UsesAG 825 is a selective ErbB2 (Neu) inhibitor and apoptosis inducer.
Suppliers33 total
陕西缔都医药有限责任公司029-81124775 17791530730 · [email protected]
苏州凯达生物医药技术有限公司0512-65856968 · [email protected]
上海优宁维生物科技股份有限公司15921930842 15921930842 · [email protected]
上海毕得医药科技股份有限公司400-1647117 13681763483 · [email protected]
浙江珲达生物科技有限公司0571-89903022 18679456698 · [email protected]
Aladdin Scientific[email protected]
武汉易泰科技有限公司上海分公司18930552037 · [email protected]
United Life Science020-82099279 18988968278 · [email protected]
銳迪國際科技有限公司18024082417 · [email protected]
VDM Biochemicals0330-2528181 · [email protected]
斯百全化学（上海）有限公司021-021-021-67601398-809-809-809 15221380277 · [email protected]
上海毕得医药科技股份有限公司400-164-7117 18317119277 · [email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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