Basic information
- CAS
1799974-69-8- Standard SMILES
COc1cc([C@H](CC(=O)O)c2ccc(C)c(CN3C[C@@H](C)Oc4ccccc4S3(=O)=O)c2)cc2nnn(C)c12- InChIKey
ZDNGJXBUEQNFBQ-XMSQKQJNSA-N- Molecular formula
- C28H30N4O6S
- Average molar mass
- 550.6 g/mol
- Monoisotopic mass
- 550.18860586
Names & identifiers
- Preferred name
- KI696 isomer
- IUPAC
- (3R)-3-(7-methoxy-1-methylbenzotriazol-5-yl)-3-[4-methyl-3-[[(4R)-4-methyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]phenyl]propanoic acid
- English name
- KI696 isomer
- Molecular formula
- C28H30N4O6S
- Molecular weight
- 550.63
Names & synonyms
KI696 isomer1799974-69-8(R)-3-(7-Methoxy-1-methyl-1H-benzo[d][1,2,3]triazol-5-yl)-3-(4-methyl-3-(((R)-4-methyl-1,1-dioxido-3,4-dihydro-2H-benzo[b][1,4,5]oxathiazepin-2-yl)methyl)phenyl)propanoic acid(3R)-3-(7-methoxy-1-methylbenzotriazol-5-yl)-3-[4-methyl-3-[[(4R)-4-methyl-1,1-dioxo-3,4-dihydro-5,1lambda6,2-benzoxathiazepin-2-yl]methyl]phenyl]propanoic acidorb1709337CHEMBL4578025SCHEMBL16831086BDBM304748BDBM304749EX-A8170KI696 isomer, 10 mM in DMSOUS10144731, Example 34a
Show more names
1H-Benzotriazole-5-propanoic acid, β-[3-[[(4R)-3,4-dihydro-4-methyl-1,1-dioxido-2H-5,1,2-benzoxathiazepin-2-yl]methyl]-4-methylphenyl]-7-methoxy-1-methyl-, (βR)-
US10144731, Example 34bAKOS040733531HY-101140A1H-Benzotriazole-5-propanoic acid, beta-[3-[[(4R)-3,4-dihydro-4-methyl-1,1-dioxido-2H-5,1,2-benzoxathiazepin-2-yl]methyl]-4-methylphenyl]-7-methoxy-1-methyl-, (betaR)-DA-64737MS-30075CS-0064083CAS:1799974-69-8
Properties
Computed structural properties
- XLogP
- 3.5
- Topological polar surface area
- 132 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 9
- Rotatable bonds
- 7
- Heavy atoms
- 39
- Formal charge
- 0
- Complexity
- 962
Physicochemical properties
- Boiling point
- 760.5 · 760.5±70.0 °C(Predicted)
- Density
- 1.39 · 1.39±0.1 g/cm3(Predicted)
- storage temp.
- -20 °C · Store at -20°C
- solubility
- 125 mg/mL · DMSO : 125 mg/mL (227.01 mM);Water : < 0.1 mg/mL (insoluble)
- pka
- 4.28 · 4.28±0.10(Predicted)
- form
- Solid
- color
- White to off-white
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 302 · H302-H315-H319
- Precautionary statements
- 501 · P501-P270-P264-P280-P302+P352-P337+P313-P305+P351+P338-P362+P364-P332+P313-P301+P312+P330
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
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- Hazard statements
- H302-H315-H319
- Precautionary statements
- P501-P270-P264-P280-P302+P352-P337+P313-P305+P351+P338-P362+P364-P332+P313-P301+P312+P330
Chemistry & industry
Applications
DescriptionKI696 isomer is the less active isomer of KI696. KI696 is a high affinity probe that disrupts the Keap1/NRF2 interaction.
UsesKI696 isomer is the less active isomer of KI696 (HY-101140). KI696 is a high affinity probe that disrupts the Keap1/NRF2 interaction[1].
Suppliers23 total
江苏艾康生物医药研发有限公司025-58851090 19370895928 · [email protected]
咸宁深蓝生物医药研发有限公司18171815831 · [email protected]
上海毕得医药科技股份有限公司400-1647117 13681763483 · [email protected]
郑州汇聚化工有限公司13393710386 · [email protected]
湖北科乐精细化工有限公司027-59101668 19945030958 · [email protected]
Aladdin Scientific[email protected]
銳迪國際科技有限公司18024082417 · [email protected]
BOC Sciences1-631-485-4226; 16314854226 · [email protected]
四川省维克奇生物科技有限公司028-81700200 18116577057 · [email protected]
上海陶术生物科技股份有限公司+1-781-999-5354; +1-00000000000 · [email protected]
南通全益生物科技有限公司0513-66337626 18051384581 · [email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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