Basic information
- CAS
1254036-71-9- Standard SMILES
CC(C)N1CCN(Cc2cnc(-c3cc(-c4cccc5[nH]ccc45)cc4[nH]ncc34)o2)CC1- InChIKey
MCIDWGZGWVSZMK-UHFFFAOYSA-N- Molecular formula
- C26H28N6O
- Average molar mass
- 440.5 g/mol
- Monoisotopic mass
- 440.23245954
Names & identifiers
- Preferred name
- Nemiralisib
- IUPAC
- 2-[6-(1H-indol-4-yl)-1H-indazol-4-yl]-5-[(4-propan-2-ylpiperazin-1-yl)methyl]-1,3-oxazole
- English name
- 6-(1H-indol-4-yl)-4-(5-((4-isopropylpiperazin-1-yl)methyl)oxazol-2-yl)-1H-indazole
- Molecular formula
- C26H28N6O
- Molecular weight
- 440.54
Names & synonyms
nemiralisib1254036-71-9GSK-2269557 free baseOEP8JJ3OZRGSK2269557A1H-indazole, 6-(1H-indol-4-yl)-4-[5-[[4-(1-methylethyl)-1-piperazinyl]methyl]-2-oxazolyl]-2-[6-(1H-indol-4-yl)-1H-indazol-4-yl]-5-[(4-propan-2-ylpiperazin-1-yl)methyl]-1,3-oxazoleGSK-2269557A1H-Indazole, 6-(1H-indol-4-yl)-4-(5-((4-(1-methylethyl)-1-piperazinyl)methyl)-2-oxazolyl)-6-(1H-Indol-4-yl)-4-(5-((4-(1-methylethyl)-1-piperazinyl)methyl)-1,3-oxazol-2-yl)-1H-indazole6-(1H-indol-4-yl)-4-(5-{[4-(1-methylethyl)-1-piperazinyl]methyl}-1,3-oxazol-2-yl)-1H-indazolenemiralisibum
Show more names
CS-2340GSK2269557 (free base)Nemiralisib(GSK2269557)gsk2269557(Nemiralisib)GSK 2269557GSK-2269557PI3Kδ inhibitor GS2269557Nemiralisib, 10 mM in DMSONemiralisib (GSK2269557 free base)
2-(6-(1H-indol-4-yl)-1H-indazol-4-yl)-5-((4-propan-2-ylpiperazin-1-yl)methyl)-1,3-oxazoleRefChem:927577689-356-1Nemiralisib [USAN]CHEMBL2216859MFCD28128611PI3Kdelta inhibitor GS22695572-(6-(1H-indol-4-yl)-1H-indazol-4-yl)-5-((4-isopropylpiperazin-1-yl)methyl)oxazole
Properties
Computed structural properties
- XLogP
- 3.9
- Topological polar surface area
- 77 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 5
- Heavy atoms
- 33
- Formal charge
- 0
- Complexity
- 655
Physicochemical properties
- Boiling point
- 706.2 · 706.2±70.0 °C(Predicted)
- Density
- 1.281 · 1.281±0.06 g/cm3(Predicted)
- storage temp.
- -20 °C · Store at -20°C
- solubility
- 33.33 mg/mL · DMSO: 33.33 mg/mL (75.66 mM)
- form
- Solid
- pka
- 12.9 · 12.90±0.40(Predicted)
- color
- White to yellow
- FDA UNII
- 8 JJ3OZR · OEP8JJ3OZR
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 302 · H302-H315-H319-H335
- Precautionary statements
- 261 · P261-P305+P351+P338
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
Danger
H301 (100%): Toxic if swallowed [Danger Acute toxicity, oral]
P264, P270, P301+P316, P321, P330, 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. 3 (100%)
Safety data
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- Hazard statements
- H302-H315-H319-H335
- Precautionary statements
- P261-P305+P351+P338
Chemistry & industry
Pharmacology
MeSH Pharmacological ClassificationAgents that inhibit PROTEIN KINASES.
Applications
UsesNemiralisib (GSK2269557 free base) is a potent and highly selective PI3Kδ inhibitor with a pKi of 9.9.
Suppliers34 total
南通飞宇生物科技有限公司0513-68819626 15152877458 · [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]
江苏艾康生物医药研发有限公司025-025-66113011 15955137747 · [email protected]
上海海皋科技有限公司021-57646680 18306277365 · [email protected]
大连美仑生物技术有限公司0411-62910999 13889544652 · [email protected]
InvivoChem中国13549236410 · [email protected]
銳迪國際科技有限公司18024082417 · [email protected]
MedChemexpress LLC021-58955995 · [email protected]
Zhejiang J&C Biological Technology Co.,Limited+1-2135480471 · [email protected]
Related reactions
12 records
Compound notes
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