Details of the Active Pharmaceutical Ingredient (API)

General Information of API (ID: D00005)
Name
Acalabrutinib
Synonyms    Click to Show/Hide the Synonyms of This API
Acalabrutinib; 1420477-60-6; ACP-196; Calquence; Acalabrutinib (ACP-196); UNII-I42748ELQW; I42748ELQW; (S)-4-(8-amino-3-(1-(but-2-ynoyl)pyrrolidin-2-yl)imidazo[1,5-a]pyrazin-1-yl)-N-(pyridin-2-yl)benzamide; Benzamide, 4-(8-amino-3-((2S)-1-(1-oxo-2-butyn-1-yl)-2-pyrrolidinyl)imidazo(1,5-a)pyrazin-1-yl)-N-2-pyridinyl-; Benzamide, 4-[8-amino-3-[(2S)-1-(1-oxo-2-butyn-1-yl)-2-pyrrolidinyl]imidazo[1,5-a]pyrazin-1-yl]-N-2-pyridinyl-; Acalabrutinib(ACP196); Acalabrutinib [INN]; Acalabrutinib [USAN:INN]; acalabrutinibum; Calquence (TN); ACP-196;Acalabrutinib; GTPL8912; Acalabrutinib (JAN/USAN/INN); CHEMBL3707348; SCHEMBL14637368; ACP 196; EX-A881; CHEBI:167707; BDBM50175583; MFCD29472294; NSC791164; NSC800976; 1420477-60-6 (free base); ZINC208774715; CCG-269407; CS-5356; DB11703; DS-3326; NSC-791164; NSC-800976; SB19176; NCGC00479074-01; HY-17600; Example 6 [US20140155385 A1]; D10893; J-690166; Q23668732; (S)-4-(8-amino-3-(1-but-2-ynoylpyrrolidin-2-yl)imidazo[1,5-a]pyrazin-1-yl)-N-(pyridin-2-yl)benzamide; 4-[8-amino-3-[(2S)-1-but-2-ynoylpyrrolidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-(2-pyridyl)benzamide; 4-{8-amino-3-[(2S)-1-(but-2-ynoyl)pyrrolidin-2-yl]imidazo[1,5-a]pyrazin-1-yl}-N-(pyridin-2-yl)benzamide
Clinical Status
Approved
Disease Indication Mantle cell lymphoma ICD-11: 2A85 [1]
PubChem CID
71226662
Formula
C26H23N7O2
Canonical SMILES
CC#CC(=O)N1CCC[C@H]1C2=NC(=C3N2C=CN=C3N)C4=CC=C(C=C4)C(=O)NC5=CC=CC=N5
InChI
1S/C26H23N7O2/c1-2-6-21(34)32-15-5-7-19(32)25-31-22(23-24(27)29-14-16-33(23)25)17-9-11-18(12-10-17)26(35)30-20-8-3-4-13-28-20/h3-4,8-14,16,19H,5,7,15H2,1H3,(H2,27,29)(H,28,30,35)/t19-/m0/s1
InChIKey
WDENQIQQYWYTPO-IBGZPJMESA-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=71226662"></iframe>
3D MOL 2D MOL
Physicochemical Properties Molecular Weight 465.5 Topological Polar Surface Area 119
XlogP 3 Complexity 845
Heavy Atom Count 35 Rotatable Bond Count 4
Hydrogen Bond Donor Count 2 Hydrogen Bond Acceptor Count 6
Full List of Drug Formulations (DFMs) Containing This API
          Acalabrutinib 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
Fd&c blue no. 2; Magnesium stearate; Ferric oxide yellow; Titanium dioxide; Silicon dioxide; Cellulose, microcrystalline; Gelatin; Sodium starch glycolate type a potato; Starch, corn
                   Dosage Form Oral Capsule
                   Company AstraZeneca
                   DIG(s) with
                   Biological Activity
DIG Name DIG Info Representative Biological Activity of This DIG REF
FD&C blue no. 2 DIG Info Adenosine receptor A3 (IC50 = 1 uM) [2]
Magnesium stearate DIG Info Albendazole monooxygenase (Protein expression downregulation) [3]
Silicon dioxide DIG Info Albendazole monooxygenase (Protein expression downregulation) [3]
References
1 FDA label for approved acalabrutinib from the official website of the U.S. Food and Drug Administration.
2 The activities of drug inactive ingredients on biological targets. Science. 2020 Jul 24;369(6502):403-413.
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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