General Information of the Compound
| Compound ID |
CP0086121
|
||||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Compound Name |
ACP-196
Show/Hide
|
||||||||||||||||||
| Synonyms |
1420477-60-6
ACP 196
ACP-196
AKOS030526094
Acalabrutinib
Acalabrutinib (ACP-196)
Acalabrutinib (JAN/USAN/INN)
Acalabrutinib [INN]
Acalabrutinib [USAN:INN]
Acalabrutinib(ACP196)
BDBM50175583
Benzamide
Benzamide, ACP-196
CHEMBL3707348
CS-5356
Calquence
Calquence (TN)
DB11703
DS-3326
EX-A881
GTPL8912
I42748ELQW
KS-000006AD
KS-000006AT
SCHEMBL14637368
UNII-I42748ELQW
WDENQI
WDENQIQQYWYTPO-IBGZPJMESA-N
ZINC208774715
s8116
Show/Hide
|
||||||||||||||||||
| Structure |
|
||||||||||||||||||
| Formula |
C26H23N7O2
|
||||||||||||||||||
| Molecular Weight |
465.517
|
||||||||||||||||||
| Canonical SMILES |
CC#CC(=O)N1CCC[C@H]1c1nc(-c2ccc(cc2)C(=O)Nc2ccccn2)c2c(N)nccn12
Show/Hide
|
||||||||||||||||||
| InChI |
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
Show/Hide
|
||||||||||||||||||
| InChIKey |
WDENQIQQYWYTPO-IBGZPJMESA-N
|
||||||||||||||||||
| CAS |
1420477-60-6
|
||||||||||||||||||
| Physicochemical Property |
"RO5" indicates the cutoff set by lipinski's rule of five: (1) Molecular weight less than 500 Dalton; (2) xlogp less than 5; (3) No more than 5 hbonddonor (Hydrogen Bond Donor Count); (4) No more than 10 hbondacc (Hydrogen Bond Acceptor Count); (5) No more than 10 rotbonds (Rotatable Bond Count). Show/Hide
|
||||||||||||||||||
| Click to Show/Hide the External Link(s) of This Compound | |||||||||||||||||||
| PubChem ID | |||||||||||||||||||
| ChEMBL ID | |||||||||||||||||||
| DrugBank ID | |||||||||||||||||||
Map of Molecular Bioactivity Related to the Compound
|
Map of Molecular Bioactivity Related to the Compound Compound Cell Line Protein Bioactivity Value: <= 0.1 μM > 0.1 μM and <= 10 μM > 10 μM Imprecise Activity |
|
|---|
Table of Molecular Bioactivities Related to the Compound
Protein ID: PT01669, Cytoplasmic tyrosine-protein kinase BMX
Protein ID: PT00922, Epidermal growth factor receptor
Protein ID: PT01308, Tyrosine-protein kinase BTK
Protein ID: PT01314, Tyrosine-protein kinase ITK/TSK
Cell Viability or Cytotoxicity Assay
| Cell Line ID | Cell Line Name | Cell Line Organism | |
| CL000549 | Namalwa | Homo sapiens (Human) | 1 |
| 1 |
IC50 > 10000 nM
|
TI
LI
LO
TS
|
|
|---|---|---|---|
Clinical Information about the Compound
Drug 1 ( Acalabrutinib )
| Drug Name | Acalabrutinib | ||
|---|---|---|---|
| Company | AstraZeneca/Acerta Pharma | ||
| Indication | |||
| Target(s) | |||