Details of the Active Pharmaceutical Ingredient (API)

General Information of API (ID: D01025)
Name
Duvelisib
Synonyms    Click to Show/Hide the Synonyms of This API
Duvelisib; 1201438-56-3; IPI-145; (S)-3-(1-((9H-Purin-6-yl)amino)ethyl)-8-chloro-2-phenylisoquinolin-1(2H)-one; INK-1197; UNII-610V23S0JI; IPI 145; IPI145; Duvelisib (IPI-145); IPI-145 (INK1197); Duvelisib (IPI-145, INK1197); (S)-3-(1-(9H-purin-6-ylamino)ethyl)-8-chloro-2-phenylisoquinolin-1(2H)-one; 610V23S0JI; INK-1147; Copiktra; 1201438-56-3 (free); Copiktra (TN); 1(2H)-Isoquinolinone, 8-chloro-2-phenyl-3-[(1S)-1-(9H-purin-6-ylamino)ethyl]-; Duvelisib [USAN:INN]; 1(2H)-Isoquinolinone, 8-chloro-2-phenyl-3-((1S)-1-(9H-purin-6-ylamino)ethyl)-; Duvelisib (USAN/INN); SCHEMBL153543; GTPL7795; CHEMBL3039502; SCHEMBL18343557; SCHEMBL19670020; SCHEMBL20580104; DTXSID80152697; SYN1175; CHEBI:131169; AMY24208; AOB87713; BCP07042; EX-A1562; BDBM50193013; MFCD15144635; NSC772469; s7028; ZINC88346058; AKOS022186370; IPI-145, INK 1197, Duvelisib; CCG-268854; CS-0888; DB11952; NSC-772469; SB16470; NCGC00351482-01; AC-30239; AS-16309; compound 4904 [Patent US8193182]; HY-17044; QC-10232; AB0032504; SW219822-1; X5816; A12422; D10555; W-5592; Q27077129; IPI-145 pound>>INK1197; IPI 145; IPI145; INK-1197; INK 1197; (S)-3-(1-(7H-purin-6-ylamino)ethyl)-8-chloro-2-phenylisoquinolin-1(2H)-one; 8-Chloro-2-phenyl-3-((1S)-1-(7H-purin-6-ylamino)ethyl)isoquinolin-1(2H)-one; 8-chloro-2-phenyl-3-((1S)-1-(9H-purin-6-ylamino)ethyl)-1(2H)-isoquinolinone; INK-1197; ; ; IPI-145; ; ; 8-Chloro-2-phenyl-3-[(1S)-1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-one
Clinical Status
Approved
PubChem CID
50905713
Formula
C22H17ClN6O
Canonical SMILES
C[C@@H](C1=CC2=C(C(=CC=C2)Cl)C(=O)N1C3=CC=CC=C3)NC4=NC=NC5=C4NC=N5
InChI
1S/C22H17ClN6O/c1-13(28-21-19-20(25-11-24-19)26-12-27-21)17-10-14-6-5-9-16(23)18(14)22(30)29(17)15-7-3-2-4-8-15/h2-13H,1H3,(H2,24,25,26,27,28)/t13-/m0/s1
InChIKey
SJVQHLPISAIATJ-ZDUSSCGKSA-N
   Click to Show/Hide the Molecular Data (Structure/Property) of This API
Structure
<iframe style="width: 300px; height: 300px;" frameborder="0" src="https://embed.molview.org/v1/?mode=balls&cid=50905713"></iframe>
3D MOL 2D MOL
Physicochemical Properties Molecular Weight 416.9 Topological Polar Surface Area 86.8
XlogP 4.1 Complexity 668
Heavy Atom Count 30 Rotatable Bond Count 4
Hydrogen Bond Donor Count 2 Hydrogen Bond Acceptor Count 5
Full List of Drug Formulations (DFMs) Containing This API
          Duvelisib 15 mg capsule Click to Show/Hide the Full List of Formulation(s):          1 Formulation(s)
             Drug Formulation 1 DFM Info click to show the detail info of this DFM
                   All DIGs    Click to Show/Hide the Full List of DIGs in This DFM
Colloidal Silicon Dioxide; Crospovidone; Magnesium Stearate; Microcrystalline Cellulose; Gelatin; Titanium Dioxide; Black Ink; Red Iron Oxide
                   Dosage Form Capsule
                   Company Verastem
                   DIG(s) with
                   Biological Activity
DIG Name DIG Info Representative Biological Activity of This DIG REF
Gelatin DIG Info Mephenytoin 4-hydroxylase (EC50 = 20.5 uM) [1]
Magnesium stearate DIG Info Albendazole monooxygenase (Protein expression downregulation) [2]
Crospovidone DIG Info Albendazole monooxygenase (Protein expression downregulation) [2]
          Duvelisib 25 mg capsule Click to Show/Hide the Full List of Formulation(s):          1 Formulation(s)
             Drug Formulation 1 DFM Info click to show the detail info of this DFM
                   All DIGs    Click to Show/Hide the Full List of DIGs in This DFM
Colloidal Silicon Dioxide; Crospovidone; Magnesium Stearate; Microcrystalline Cellulose; Gelatin; Titanium Dioxide; Black Ink; Red Iron Oxide
                   Dosage Form Capsule
                   Company Verastem
                   DIG(s) with
                   Biological Activity
DIG Name DIG Info Representative Biological Activity of This DIG REF
Gelatin DIG Info Mephenytoin 4-hydroxylase (EC50 = 20.5 uM) [1]
Magnesium stearate DIG Info Albendazole monooxygenase (Protein expression downregulation) [2]
Crospovidone DIG Info Albendazole monooxygenase (Protein expression downregulation) [2]
References
1 Mediation of in vitro cytochrome p450 activity by common pharmaceutical excipients. Mol Pharm. 2013 Jul 1;10(7):2739-48.
2 Effects of commonly used excipients on the expression of CYP3A4 in colon and liver cells. Pharm Res. 2010 Aug;27(8):1703-12.

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