
IUPAC name
5-fluoro-3-phenyl-2-[(1S)-1-[(9H-purin-6-yl)amino]propyl]-3,4-dihydroquinazolin-4-one
SMILES
[H][C@@](CC)(NC1=NC=NC2=C1N=CN2)C1=NC2=CC=CC(F)=C2C(=O)N1C1=CC=CC=C1
Compound class
Antineoplastic Agents; Immunosuppressive Agents; Enzyme Inhibitors; Antineoplastic and Immunomodulating Agents; Cytochrome P-450 CYP2C8 Inhibitors; Cytochrome P-450 CYP2C19 Inducers; Cytochrome P-450 CYP2C8 Inducers; Cytochrome P-450 CYP2B6 Inducers; Cytochrome P-450 CYP2B6 Inhibitors; CYP2B6 Inhibitors (strong); CYP3A4 Inhibitors;
Therapeutic area
Idelalisib is indicated in the treatment of chronic lymphocytic leukemia (CLL), relapsed follicular B-cell non-Hodgkin lymphoma (FL), and relapsed small lymphocytic lymphoma (SLL). For the treatment of relapsed CLL, it is currently indicated as a second-line agent in combination with rituximab in patients for whom rituximab alone would be considered appropriate therapy due to other co-morbidities, while in the treatment of FL and SLL it is intended to be used in patients who have received at least two prior systemic therapies.
Common name
Idelalisib
IUPAC name
5-fluoro-3-phenyl-2-[(1S)-1-[(9H-purin-6-yl)amino]propyl]-3,4-dihydroquinazolin-4-one
SMILES
[H][C@@](CC)(NC1=NC=NC2=C1N=CN2)C1=NC2=CC=CC(F)=C2C(=O)N1C1=CC=CC=C1
INCHI
InChI=1S/C22H18FN7O/c1-2-15(28-20-18-19(25-11-24-18)26-12-27-20)21-29-16-10-6-9-14(23)17(16)22(31)30(21)13-7-4-3-5-8-13/h3-12,15H,2H2,1H3,(H2,24,25,26,27,28)/t15-/m0/s1
FORMULA
C22H18FN7O

Common name
Idelalisib
IUPAC name
5-fluoro-3-phenyl-2-[(1S)-1-[(9H-purin-6-yl)amino]propyl]-3,4-dihydroquinazolin-4-one
Molecular weight
415.423
clogP
3.482
clogS
-6.779
HBond Acceptor
5
HBond Donor
2
Total Polar Surface Area
101.38
Number of Rings
5
Rotatable Bond
5
Drug ID | Common name | Structure CAS | SMILE | Frequency |
---|---|---|---|---|
FDBF00005 | benzene |
![]() |
c1ccccc1 | 0.2824 |
FDBF00007 | propane |
![]() |
C(C)C | 0.2412 |
FDBF00025 | propan-1-amine |
![]() |
CCCN | 0.0292 |
FDBF02238 | 7H-purine |
![]() |
[nH]1c2cncnc2nc1 | 0.0010 |
FDBF04022 | 5-fluoro-3-phenyl-quinazolin-4-one |
![]() |
c1(ccccc1)n2c(=O)c3c(cccc3nc2)F | 0.0003 |
FDBF04023 | 5-fluoro-2-methyl-3H-quinazolin-4-one |
![]() |
Cc1[nH]c(=O)c2c(cccc2n1)F | 0.0003 |