Acalisib
Basic information
- CAS
870281-34-8- Standard SMILES
C[C@H](Nc1ncnc2nc[nH]c12)c1nc2ccc(F)cc2c(=O)n1-c1ccccc1- InChIKey
DOCINCLJNAXZQF-LBPRGKRZSA-N- Molecular formula
- C21H16FN7O
- Average molar mass
- 401.4 g/mol
- Monoisotopic mass
- 401.14003632
Overview
Acalisib is under investigation in clinical trial NCT01705847 (A Phase 1b Study Evaluating GS-9820 in Subjects With Lymphoid Malignancies).
Names & identifiers
- Preferred name
- Acalisib
- IUPAC
- 6-fluoro-3-phenyl-2-[(1S)-1-(7H-purin-6-ylamino)ethyl]quinazolin-4-one
- English name
- GS-9820
- Molecular formula
- C21H16FN7O
- Molecular weight
- 401.4
Names & synonyms
AcalisibGS-9820Acalisib [INN]CAL-120UNII-OVW60IDW1DOVW60IDW1DGS9820CAL1206-fluoro-3-phenyl-2-[(1S)-1-(7H-purin-6-ylamino)ethyl]quinazolin-4-oneACALISIB [WHO-DD]6-Fluoro-3-phenyl-2-((1S)-1-(7H-purin-6-ylamino)ethyl)quinazolin-4(3H)-oneacalisibum
Show more names
CS-1758Acalisib (GS-9820)Acalisib, 10 mM in DMSOAcalisib(GS9820,CAL-120)acalisib (GS-9820) ，S5818ACALISIB (GS-9820)6-Fluoro-3-phenyl-2-[1-(7H-purin-6-ylamino)ethyl]-4(3H)-quinazolinone
6-fluoro-3-phenyl-2-((1S)-1-(7H-purin-6-ylamino)ethyl)quinazolin-4-one6-fluoro-3-phenyl-2-((1S)-1-((7H-purin-6-yl)amino)ethyl)-3,4-dihydroquinazolin-4-one6-fluoro-3-phenyl-2-[(1S)-1-[(7H-purin-6-yl)amino]ethyl]-3,4-dihydroquinazolin-4-oneRefChem:108669870281-34-8(S)-2-(1-((9H-Purin-6-yl)amino)ethyl)-6-fluoro-3-phenylquinazolin-4(3H)-oneCAL 120EX-A2199
Database identifiers
- CAS
870281-34-8
Properties
Computed structural properties
- XLogP
- 3.2
- Topological polar surface area
- 99.2 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 7
- Rotatable bonds
- 4
- Heavy atoms
- 30
- Formal charge
- 0
- Complexity
- 670
Physicochemical properties
- Boiling point
- 733.7 · 733.7±70.0 °C(Predicted)
- Density
- 1.5 · 1.50±0.1 g/cm3(Predicted)
- storage temp.
- 4 °C, · 4°C, protect from light
- solubility
- 2 O; · insoluble in H2O; insoluble in EtOH; ≥19.2 mg/mL in DMSO
- form
- solid
- pka
- 10.01 · 10.01±0.10(Predicted)
- color
- White to off-white
- InChI
- InChI=1S/C21H16FN7O/c1-12(27-19-17-18(24-10-23-17)25-11-26-19)20-28-16-8-7-13(22)9-15(16)21(30)29(20)14-5-3-2-4-6-14/h2-12H,1H3,(H2,23,24,25,26,27)/t12-/m0/s1
- InChIKey
- DOCINCLJNAXZQF-LBPRGKRZSA-N
- SMILES
- N1C2=C(C=C(F)C=C2)C(=O)N(C2=CC=CC=C2)C=1[C@@H](NC1=C2C(=NC=N1)NC=N2)C
- FDA UNII
- 60 IDW1D · OVW60IDW1D
- NCI Drug Dictionary
- acalisib
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
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-H335
- Precautionary statements
- P261-P305+P351+P338
Chemistry & industry
Applications
UsesAcalisib is a potent and selective PI3Kδ inhibitor with an IC50 of 12.7 nM.
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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