General Information of the Compound
Compound ID
CP0010760
Compound Name
5-fluoro-3-phenyl-2-[(1S)-1-(7H-purin-6-ylamino)propyl]quinazolin-4-one
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Synonyms
(S)-2-(1-((9H-Purin-6-yl)amino)propyl)-5-fluoro-3-phenylquinazolin-4(3H)-one
(S)-2-(1-(9H-purin-6-ylamino)propyl)-5-fluoro-3-phenylquinazolin-4(3H)-one
1146702-54-6
5-FLUORO-3-PHENYL-2-[(1S)-1-(9H-PURIN-6-YLAMINO)PROPYL]-4(3H)-QUINAZOLINONE
5-Fluoro-3-phenyl-2-((S)-1-(9H-purin-6-ylamino)-propyl)-3H-quinazolin-4-one
870281-82-6
AK145603
CAL 101
CAL-101
CAL-101 (Idelalisib, GS-1101)
CAL101
CHEBI:82701
CHEMBL2216870
GS-1101
Idelalisib
UNII-YG57I8T5M0
YG57I8T5M0
Zydelig
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Structure
Formula
C22H18FN7O
Molecular Weight
415.432
Canonical SMILES
CC[C@H](Nc1ncnc2nc[nH]c12)c1nc2cccc(F)c2c(=O)n1-c1ccccc1
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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
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InChIKey
IFSDAJWBUCMOAH-HNNXBMFYSA-N
CAS
870281-82-6
Physicochemical Property
logP
3.7543
Rotatable Bonds
5
Heavy Atom Count
31
Polar Areas
101.38
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
7
Complexity
31

"RO5" indicates the cutoff set by lipinski's rule of five:

(1) Molecular weight less than 500 Dalton;

(2) xlogp less than 5;

(3) No more than 5 hbonddonor (Hydrogen Bond Donor Count);

(4) No more than 10 hbondacc (Hydrogen Bond Acceptor Count);

(5) No more than 10 rotbonds (Rotatable Bond Count).

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PubChem ID
CID: 11625818
SID: 16728852
ChEMBL ID
CHEMBL2216870
DrugBank ID
DB09054
Map of Molecular Bioactivity Related to the Compound
Map of Molecular Bioactivity Related to the Compound

Compound
Cell Line
Protein

Bioactivity Value:

<= 0.1 μM
> 0.1 μM and <= 10 μM
> 10 μM
Imprecise Activity
Table of Molecular Bioactivities Related to the Compound
Protein ID: PT01033, Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform
 Protein Info 
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000012 Sf21
 Cell Line Info 
Spodoptera frugiperda (Fall armyworm)  1
1
IC50 = 154 nM
 Bioactivity Info 
   TI
   LI
   LO
   TS
Biochemical Assays
1 IC50 = 120.1 nM
2 IC50 = 129 nM
3 IC50 = 134 nM
4 IC50 = 139.1 nM
5 IC50 = 281 nM
6 IC50 = 380 nM
7 IC50 = 562 nM
8 IC50 = 565 nM
9 IC50 = 571 nM
10 IC50 = 669 nM
11 IC50 = 845.5 nM
12 IC50 = 1400 nM
13 IC50 = 1995.26 nM
14 IC50 = 4000 nM
15 IC50 > 500 nM
Protein ID: PT00999, Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform
 Protein Info 
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000003 Ramos
 Cell Line Info 
Homo sapiens (Human)  1
1
IC50 = 4 nM
 Bioactivity Info 
   TI
   LI
   LO
   TS
Biochemical Assays
1 EC50 = 8 nM
2 IC50 = 1.2 nM
3 IC50 = 1.6 nM
4 IC50 = 2 nM
5 IC50 = 2.1 nM
6 IC50 = 2.5 nM
7 IC50 = 2.7 nM
8 IC50 = 3 nM
9 IC50 = 3.1 nM
10 IC50 = 3.2 nM
11 IC50 = 4.3 nM
12 IC50 = 4.7 nM
13 IC50 = 5.9 nM
14 IC50 = 6 nM
15 IC50 = 7 nM
16 IC50 = 9 nM
17 IC50 = 10 nM
18 IC50 = 19 nM
19 IC50 = 24 nM
20 IC50 = 25 nM
21 IC50 = 31 nM
22 IC50 = 831 nM
Clinical Information about the Compound
Drug 1 ( Idelalisib )
Drug Name Idelalisib
Company Gilead Sciences
Indication
Chronic lymphocytic leukaemia
Approved
Chronic lymphocytic leukaemia
Phase 3
Target(s)
PI3-kinase delta (PIK3CD)
 Target Info 
Inhibitor