Details of the Active Pharmaceutical Ingredient (API)

General Information of API (ID: D01050)
Name
Entrectinib
Synonyms    Click to Show/Hide the Synonyms of This API
Entrectinib; 1108743-60-7; NMS-E628; RXDX-101; Entrectinib (RXDX-101); Rozlytrek; UNII-L5ORF0AN1I; L5ORF0AN1I; N-(5-(3,5-difluorobenzyl)-1H-indazol-3-yl)-4-(4-methylpiperazin-1-yl)-2-((tetrahydro-2H-pyran-4-yl)amino)benzamide; N-[5-[(3,5-difluorophenyl)methyl]-1H-indazol-3-yl]-4-(4-methylpiperazin-1-yl)-2-(oxan-4-ylamino)benzamide; N-{5-[(3,5-difluorophenyl)methyl]-1H-indazol-3-yl}-4-(4-methylpiperazin-1-yl)-2-[(oxan-4-yl)amino]benzamide; Benzamide, N-(5-((3,5-difluorophenyl)methyl)-1H-indazol-3-yl)-4-(4-methyl-1-piperazinyl)-2-((tetrahydro-2H-pyran-4-yl)amino)-; Benzamide, N-[5-[(3,5-difluorophenyl)methyl]-1H-indazol-3-yl]-4-(4-methyl-1-piperazinyl)-2-[(tetrahydro-2H-pyran-4-yl)amino]-; Entrectinib [USAN:INN]; Rozlytrek (TN); YMX; Entrectinib, 95%; Kinome_2659; Entrectinib(rxdx-101); Entrectinib; NMS-E628; Entrectinib (JAN/USAN/INN); GTPL8290; SCHEMBL3512601; CHEMBL1983268; NMS-E-628; NMS-E628;RXDX-101; HMS3886H21; BCP16174; EX-A2261; MFCD28129099; NSC774769; NSC800095; s7998; ZINC43204146; CCG-270048; DB11986; NSC-774769; NSC-800095; SB17194; NCGC00484067-01; NCGC00484067-02; NCGC00484067-03; AC-31286; AK547001; AS-75092; DA-47850; HY-12678; N-(5-(3,5-Difluorobenzyl)-1H-indazol-3-yl)-4-(4-methylpiperazin-1yl)-2-(tetrahydro-2H-pyran-4-ylamino)benzamide; B5859; FT-0736318; D10926; Q25323953; S900006830; RXDX101; RXDX 101; RXDX-101; NMS E628; NMS-E628;NMS E628; N-(5-(3,5-difluorobenzyl)-1H-indazol-3-yl)-4-(4-methyl-1-piperazinyl)-2-(tetrahydro-2H-pyran-4-ylamino)benzamide; N-[5-(3,5-Difluoro-benzyl)-1H-indazol-3-yl]-4-(4-methyl-piperazin-1-yl)-2-(tetrahydro-pyran-4-ylamino)-benzamide; N-{5-[(3,5-difluorophenyl)methyl]-3H-indazol-3-ylidene}-4-(4-methylpiperazin-1-yl)-2-[(oxan-4-yl)amino]benzamide
Clinical Status
Approved
PubChem CID
25141092
Formula
C31H34F2N6O2
Canonical SMILES
CN1CCN(CC1)C2=CC(=C(C=C2)C(=O)NC3=NNC4=C3C=C(C=C4)CC5=CC(=CC(=C5)F)F)NC6CCOCC6
InChI
1S/C31H34F2N6O2/c1-38-8-10-39(11-9-38)25-3-4-26(29(19-25)34-24-6-12-41-13-7-24)31(40)35-30-27-17-20(2-5-28(27)36-37-30)14-21-15-22(32)18-23(33)16-21/h2-5,15-19,24,34H,6-14H2,1H3,(H2,35,36,37,40)
InChIKey
HAYYBYPASCDWEQ-UHFFFAOYSA-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=25141092"></iframe>
3D MOL 2D MOL
Physicochemical Properties Molecular Weight 560.6 Topological Polar Surface Area 85.5
XlogP 5.7 Complexity 847
Heavy Atom Count 41 Rotatable Bond Count 7
Hydrogen Bond Donor Count 3 Hydrogen Bond Acceptor Count 8
Full List of Drug Formulations (DFMs) Containing This API
          Entrectinib 100 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
Tartaric Acid; Lactose Anhydrous; Hypromellose; Crospovidone; Microcrystalline Cellulose; Colloidal Silicon Dioxide; Magnesium Stearate
                   Dosage Form Capsule
                   Company Genentech
                   DIG(s) with
                   Biological Activity
DIG Name DIG Info Representative Biological Activity of This DIG REF
Hypromellose DIG Info Cytochrome P450 3A5 (IC50 = 19.4 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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