Idelalisib

A summary of the most common chemical descriptors (InChI Key and SMILES codes) for Idelalisib are summarized together with 3D and 2D structures and relevant physico-chemical properties.

What is the Idelalisib?

The molecule Idelalisib presents a molecular formula of C22H18FN7O and its IUPAC name is 5-fluoro-3-phenyl-2-[(1S)-1-(7H-purin-6-ylamino)propyl]quinazolin-4-one.

Idelalisib (Zydelig) is a cancer medicine that interferes with the growth and spread of cancer cells in the body..

Idelalisib is used to treat:.

Chronic lymphocytic leukemia (CLL)..

Follicular lymphoma that has come back or does not respond to other treatment..

Small lymphocytic lymphoma (SLL)..

Idelalisib is usually given after other cancer medicines have been tried without success..

Idelalisib may also be used for purposes not listed in this medication guide..

3D structure

Cartesian coordinates

Geometry of Idelalisib in x, y and z coordinates (Å units) to copy/paste elsewhere. Generated with Open Babel software.

2D drawing

 

Idelalisib IFSDAJWBUCMOAH-HNNXBMFYSA-N chemical compound 2D structure molecule svg
Idelalisib

 

Molecule descriptors

 
IUPAC name5-fluoro-3-phenyl-2-[(1S)-1-(7H-purin-6-ylamino)propyl]quinazolin-4-one
InChI codeInChI=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
InChI KeyIFSDAJWBUCMOAH-HNNXBMFYSA-N
SMILESCC[C@H](Nc1ncnc2[nH]cnc12)c1nc2cccc(F)c2c(=O)n1-c1ccccc1

Other names (synonyms)

IUPAC nomenclature provides a standardized method for naming chemical compounds. Although this system is widely used in chemistry, many chemical compounds have also other names commonly used in different contexts. These synonyms can come from a variety of sources and are used for a variety of purposes.

One common source of synonyms for chemical compounds is the common or trivial names, assigned on the basis of appearance, properties, or origin of the molecule.

Another source of synonyms are historical or obsolete names employed in the past, however replaced nowadays by more modern or standardized names.

In addition to common and historical names, chemical compounds may also have synonyms that are specific to a particular field or industry.

  • (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
  • (S)-5-fluoro-3-phenyl-2-[1-(9H-purin-6-ylamino)-propyl]-3H-quinazolin-4-one
  • 1146702-54-6
  • 1453810-72-4
  • 4(3H)-QUINAZOLINONE, 5-FLUORO-3-PHENYL-2-((1S)-1-(1H-PURIN-6-YLAMINO)PROPYL)-
  • 4(3H)-QUINAZOLINONE, 5-FLUORO-3-PHENYL-2-((1S)-1-(9H-PURIN-6-YLAMINO)PROPYL)-
  • 4(3H)-Quinazolinone,5-fluoro-3-phenyl-2-[(1S)-1-(1H-purin-6-ylamino)propyl]-
  • 40L
  • 5-Fluoro-3-Phenyl-2-[(1s)-1-(7h-Purin-6-Ylamino)propyl]quinazolin-4(3h)-One
  • 5-Fluoro-3-phenyl-2-((S)-1-(9H-purin-6-ylamino)-propyl)-3H-quinazolin-4-one
  • 5-fluoro-3-phenyl-2-((1s)-1-(9h-purin-6-ylamino)propyl)-4(3h)-quinazolinone
  • 5-fluoro-3-phenyl-2-[(1S)-1-(3H-purin-6-ylamino)propyl]quinazolin-4(3H)-one
  • 5-fluoro-3-phenyl-2-[(1S)-1-(7H-purin-6-ylamino)propyl]quinazolin-4-one
  • 870281-82-6
  • A-1138
  • AC-28394
  • AC-36641
  • AMY9239
  • BCP02532
  • BCP9000471
  • BCPP000307
  • BDBM50403068
  • CAL 101
  • CAL-101
  • CAL-101 (GS-1101)
  • CAL-101 (Idelalisib, GS-1101)
  • CAL-101/CAL101
  • CAL101
  • CCG-264949
  • CS-0256
  • D10560
  • DB09054
  • EX-A1242
  • EX-A330
  • GS 1101
  • GS-1101
  • GS-11CAL-101
  • GTPL6741
  • HSDB 8408
  • HY-13026
  • IC489666
  • Idealisib
  • Idelalisib
  • Idelalisib (CAL-101)
  • Idelalisib (CAL-101,GS-1101)
  • Idelalisib (JAN/USAN/INN)
  • Idelalisib; CAL-101
  • J-517532
  • LS41100
  • MFCD19443647
  • MLS006010985
  • NCGC00262603-01
  • NCGC00262603-02
  • NCGC00262603-04
  • NSC-759224
  • NSC-762828
  • NSC-800771
  • NSC759224
  • NSC762828
  • NSC800771
  • Q5908266
  • SMR004702787
  • SW219823-1
  • YG57I8T5M0
  • Zydelig
  • s2226

Reference codes for other databases

There exist several different chemical codes commonly used in orded to identify molecules:
  • ZINC13986658
  • UNII-YG57I8T5M0
  • AKOS022186334
  • BRD-K60866521-001-01-4
  • DTXSID701007266
  • CHEMBL2216870
  • CHEBI:82701
  • SCHEMBL356400
  • SCHEMBL16782604

Physico-Chemical properties

IUPAC name5-fluoro-3-phenyl-2-[(1S)-1-(7H-purin-6-ylamino)propyl]quinazolin-4-one
Molecular formulaC22H18FN7O
Molecular weight415.423
Melting point (ºC)
Boiling point (ºC)
Density (g/cm3)
Molar refractivity115.95
LogP3.8
Topological polar surface area101.4

LogP and topological polar surface area (TPSA) values were estimated using Open Babel software.

The n-octanol/water partition coeficient (Kow) data is applied in toxicology and drug research. Kow values are used, to guess the environmental fate of persistent organic pollutants. High partition coefficients values, tend to accumulate in the fatty tissue of organisms. Molecules with a log(Kow) (or LogP) greater than 5 are considered to bioaccumulate.

TPSA values are the sum of the surface area over all polar atoms or molecules, mainly oxygen and nitrogen, also including hydrogen atoms.

In medicinal chemistry, TPSA is used to assess the ability of a drug to permeabilise cells.

For molecules to penetrate the blood-brain barrier (and act on receptors in the central nervous system), TPSA values below 90 Å2 are required. Thus, molecules with a polar surface area greater than 140 Å2 tend to be poorly permeable to cell membranes.