Details of the Active Pharmaceutical Ingredient (API)

General Information of API (ID: D01339)
Name
Pexidartinib
Synonyms    Click to Show/Hide the Synonyms of This API
Pexidartinib; 1029044-16-3; Pexidartinib (PLX3397); PLX3397; PLX-3397; Turalio; UNII-6783M2LV5X; 5-((5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl)-N-((6-(trifluoromethyl)pyridin-3-yl)methyl)pyridin-2-amine; CML-261; CHEMBL3813873; 6783M2LV5X; 1029044-16-3 (free base); 5-[(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-N-[[6-(trifluoromethyl)pyridin-3-yl]methyl]pyridin-2-amine; 5-[(5-Chloro-1h-Pyrrolo[2,3-B]pyridin-3-Yl)methyl]-N-{[6-(Trifluoromethyl)pyridin-3-Yl]methyl}pyridin-2-Amine; 5-({5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl}methyl)-N-{[6-(trifluoromethyl)pyridin-3-yl]methyl}pyridin-2-amine; N-[5-[(5-Chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-2-pyridinyl]-6-(trifluoromethyl)-3-pyridinemethanamine; Pexidartinib [INN]; pexidartinibum; Pexidartinib [USAN]; Pexidartinib(PLX3397); Pexidartinib (USAN/INN); Pexidartinib [USAN:INN]; GTPL8710; SCHEMBL1267310; EX-A589; CHEBI:145373; HMS3886D19; BCP15183; PLX 3397; BDBM50177716; MFCD28900745; NSC789300; NSC793434; NSC800843; s7818; AKOS026750359; ZINC115705166; CCG-268862; DB12978; NSC-789300; NSC-793434; NSC-800843; SB19178; NCGC00480774-01; NCGC00480774-06; 3-Pyridinemethanamine, N-(5-((5-chloro-1H-pyrrolo(2,3-b)pyridin-3-yl)methyl)-2-pyridinyl)-6-(trifluoromethyl)-; AC-30300; AK475466; AS-74915; DA-48267; HY-16749; B5854; FT-0699505; PLX 3397;PLX3397;PL-X3397; D11270; J-690008; Q25100640; 5-[(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-N-[[6-(trifluoromethyl)-3-pyridyl]methyl]pyridin-2-amine
Clinical Status
Approved
PubChem CID
25151352
Formula
C20H15ClF3N5
Canonical SMILES
C1=CC(=NC=C1CC2=CNC3=C2C=C(C=N3)Cl)NCC4=CN=C(C=C4)C(F)(F)F
InChI
1S/C20H15ClF3N5/c21-15-6-16-14(10-28-19(16)29-11-15)5-12-2-4-18(26-7-12)27-9-13-1-3-17(25-8-13)20(22,23)24/h1-4,6-8,10-11H,5,9H2,(H,26,27)(H,28,29)
InChIKey
JGWRKYUXBBNENE-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=25151352"></iframe>
3D MOL is unavailable 2D MOL
Physicochemical Properties Molecular Weight 417.8 Topological Polar Surface Area 66.5
XlogP 4.5 Complexity 537
Heavy Atom Count 29 Rotatable Bond Count 5
Hydrogen Bond Donor Count 2 Hydrogen Bond Acceptor Count 7
Full List of Drug Formulations (DFMs) Containing This API
          Pexidartinib 200 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
Poloxamer 407; Mannitol; Crospovidone; Magnesium Stearate; Capsule Shell: Hypromellose; Titanium Dioxide; Black Iron Oxide; Yellow Iron Oxide
                   Dosage Form Capsule
                   Company Daiichi Sankyo
                   DIG(s) with
                   Biological Activity
DIG Name DIG Info Representative Biological Activity of This DIG REF
Mannitol DIG Info Glycine receptor alpha-1 (EC50 = 12589.25 nM) [1]
Hypromellose DIG Info Cytochrome P450 3A5 (IC50 = 19.4 uM) [2]
Poloxamer 407 DIG Info Albendazole monooxygenase (EC50 = 32.8 uM) [2]
Magnesium stearate DIG Info Albendazole monooxygenase (Protein expression downregulation) [3]
Crospovidone DIG Info Albendazole monooxygenase (Protein expression downregulation) [3]
References
1 Pharmacological property optimization for allosteric ligands: A medicinal chemistry perspective. Bioorg Med Chem Lett. 2017 Jun 1; 27(11):2239-2258.
2 Mediation of in vitro cytochrome p450 activity by common pharmaceutical excipients. Mol Pharm. 2013 Jul 1;10(7):2739-48.
3 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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