Details of the Active Pharmaceutical Ingredient (API)

General Information of API (ID: D00016)
Name
Alectinib
Synonyms    Click to Show/Hide the Synonyms of This API
Alectinib; 1256580-46-7; CH5424802; Alecensa; CH 5424802; AF-802; UNII-LIJ4CT1Z3Y; Alectinib (CH5424802); 9-ethyl-6,6-dimethyl-8-(4-morpholinopiperidin-1-yl)-11-oxo-6,11-dihydro-5H-benzo[b]carbazole-3-carbonitrile; Alectinib free base; RO5424802; AF 802; LIJ4CT1Z3Y; CH-5424802; CHEMBL1738797; 1256580-46-7 (free base); 9-Ethyl-6,11-dihydro-6,6-dimethyl-8-[4-(4-morpholinyl)-1-piperidinyl]-11-oxo-5H-benzo[b]carbazole-3-carbonitrile; 9-Ethyl-6,6-Dimethyl-8-[4-(Morpholin-4-Yl)piperidin-1-Yl]-11-Oxo-6,11-Dihydro-5h-Benzo[b]carbazole-3-Carbonitrile; 9-ethyl-6,6-dimethyl-8-(4-morpholin-4-ylpiperidin-1-yl)-11-oxo-5H-benzo[b]carbazole-3-carbonitrile; C30H34N4O2; 5H-Benzo[b]carbazole-3-carbonitrile, 9-ethyl-6,11-dihydro-6,6-dimethyl-8-[4-(4-morpholinyl)-1-piperidinyl]-11-oxo-; 9-ethyl-6,11-dihydro-6,6-dimethyl-8-(4-(4-morpholinyl)-1-piperidinyl)-11-oxo-5h-benzo(b)carbazole-3-carbonitrile; Alectinib [USAN:INN]; Alectinib (USAN/INN); RO-5424802; CH5424802(Alectinib); cc-247; MLS006010971; SCHEMBL896753; GTPL7739; QCR-83; CHEBI:90936; DTXSID50154840; EX-A406; CH-5424802 HCl; HMS3672C13; HMS3744I17; AOB87311; BCP02589; ABP000797; BDBM50362781; MFCD19440988; NSC764040; NSC764821; NSC794611; NSC799328; ZINC66166864; AKOS025290737; BCP9000514; CS-0518; DB11363; NSC-764040; NSC-764821; NSC-794611; NSC-799328; SB16515; NCGC00346688-01; NCGC00346688-03; NCGC00346688-04; 9-Ethyl-6,11-dihydro-6,6-dimethyl-8-[4-(4-morpholinyl)-1-piperidinyl]-11-oxo-5H-benzo[b]carbazole-3-; AC-29020; AK170451; AS-17008; HY-13011; SMR004702775; AB0035866; FT-0748626; CH-5424802/RG-7853; D10542; S-7691; AF 802; CH 5424802; CH5424802/CH-5424802; J-005256; J-519506; Q21099132; CH5424802,CAS:1256580-46-7; 9-Ethyl-6,11-dihydro-6,6-dimethyl-8-[4-(4-morpholinyl)-1-piperidinyl]-11-oxo-5H-benzo[b]carbazole-3-carbonitrileCH5424802; 9-Ethyl-6,6-dimethyl-8-(4-morpholin-4-yl-piperidin-1-yl)-11-oxo-6,11-dihydro-5H-benzo[b]carbazole-3-carbonitrile; 9-ethyl-6,6-dimethyl-8-(4-morpholin-4-ylpiperidin-1-yl)-11-oxo-5h-benzo[b]carbazol-3-carbonitril; 9-Ethyl-6,6-dimethyl-8-[4-(morpholin-4-yl)piperidin-1-yl]-11-oxo-5H-benzo[b]carbazole-3-carbonitrile
Clinical Status
Approved
Disease Indication Lung cancer ICD-11: 2C25 [1]
PubChem CID
49806720
Formula
C30H34N4O2
Canonical SMILES
CCC1=CC2=C(C=C1N3CCC(CC3)N4CCOCC4)C(C5=C(C2=O)C6=C(N5)C=C(C=C6)C#N)(C)C
InChI
1S/C30H34N4O2/c1-4-20-16-23-24(17-26(20)34-9-7-21(8-10-34)33-11-13-36-14-12-33)30(2,3)29-27(28(23)35)22-6-5-19(18-31)15-25(22)32-29/h5-6,15-17,21,32H,4,7-14H2,1-3H3
InChIKey
KDGFLJKFZUIJMX-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=49806720"></iframe>
3D MOL 2D MOL
Physicochemical Properties Molecular Weight 482.6 Topological Polar Surface Area 72.4
XlogP 5.2 Complexity 867
Heavy Atom Count 36 Rotatable Bond Count 3
Hydrogen Bond Donor Count 1 Hydrogen Bond Acceptor Count 5
Full List of Drug Formulations (DFMs) Containing This API
          Alectinib 150 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
Lactose monohydrate; Sodium lauryl sulfate; Fd&c blue no. 2; Magnesium stearate; Potassium chloride; Ferric oxide red; Ferric oxide yellow; Titanium dioxide; Aluminum oxide; Carboxymethylcellulose calcium; Carnauba wax; Carrageenan; Glyceryl oleate; Hydroxypropyl cellulose (1200000 mw); Hypromellose, unspecified; Shellac; Starch, corn
                   Dosage Form Oral Capsule
                   Company Genentech
                   DIG(s) with
                   Biological Activity
DIG Name DIG Info Representative Biological Activity of This DIG REF
Sodium lauryl sulfate DIG Info Solute carrier SLCO2B1 (Ki = 1.98 uM) [2]
FD&C blue no. 2 DIG Info Adenosine receptor A3 (IC50 = 1 uM) [3]
Potassium chloride DIG Info Carbonic anhydrase IV (Ki = 90000 nM) [4]
Magnesium stearate DIG Info Albendazole monooxygenase (Protein expression downregulation) [5]
          Alectinib Hydrochloride eq 150mg base 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
Lactose Monohydrate; Hydroxypropylcellulose; Sodium Lauryl Sulfate; Magnesium Stearate; Carboxymethylcellulose Calcium; Hypromellose; Carrageenan; Potassium Chloride; Titanium Dioxide; Corn Starch; Carnauba Wax; Red Iron Oxide (E172); Yellow Iron Oxide (E172); Fd&C Blue No. 2 Aluminum Lake (E132); Carnauba Wax; White Shellac; Glyceryl Monooleate
                   Dosage Form Capsule
                   Company Hoffmann-La Roche
                   DIG(s) with
                   Biological Activity
DIG Name DIG Info Representative Biological Activity of This DIG REF
Sodium lauryl sulfate DIG Info Solute carrier SLCO2B1 (Ki = 1.98 uM) [2]
FD&C blue no. 2 DIG Info Adenosine receptor A3 (IC50 = 1 uM) [3]
Potassium chloride DIG Info Carbonic anhydrase IV (Ki = 90000 nM) [4]
Glyceryl monooleate DIG Info Diacylglycerol kinase alpha (Ki = 91000 nM) [6]
Carboxymethylcellulose sodium DIG Info Albendazole monooxygenase (EC50 = 12.6 uM) [7]
Hydroxypropyl cellulose DIG Info Mephenytoin 4-hydroxylase (EC50 = 89.5 uM) [7]
Hypromellose DIG Info Cytochrome P450 3A5 (IC50 = 19.4 uM) [7]
Magnesium stearate DIG Info Albendazole monooxygenase (Protein expression downregulation) [5]
Pregelatinized starch DIG Info Multidrug resistance protein 1 (Protein expression downregulation) [5]
References
1 FDA label for approved alectinib from the official website of the U.S. Food and Drug Administration.
2 Bacterial metabolism rescues the inhibition of intestinal drug absorption by food and drug additives. Proc Natl Acad Sci U S A. 2020 Jul 7;117(27):16009-16018.
3 The activities of drug inactive ingredients on biological targets. Science. 2020 Jul 24;369(6502):403-413.
4 Characterization and anions inhibition studies of an -carbonic anhydrase from the teleost fish Dicentrarchus labrax. Bioorg Med Chem. 2011 Jan 15; 19(2):744-8.
5 Effects of commonly used excipients on the expression of CYP3A4 in colon and liver cells. Pharm Res. 2010 Aug;27(8):1703-12.
6 Identification of a novel DGKalpha inhibitor for XLP-1 therapy by virtual screening. Eur J Med Chem. 2019; 164:378-390.
7 Mediation of in vitro cytochrome p450 activity by common pharmaceutical excipients. Mol Pharm. 2013 Jul 1;10(7):2739-48.

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