General Information of the Compound
Compound ID
CP0313624
Compound Name
4-(8-amino-3-{(3R)-1-[(3-methyloxetan-3-yl)carbonyl]piperidin-3-yl}imidazo[1,5-a]pyrazin-1-yl)-N-(4-chloropyridin-2-yl)-3-fluorobenzamide
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Structure
Formula
C26H23F4N7O2
Molecular Weight
541.509
Canonical SMILES
CC(=O)N1CCC[C@H](C1)c1nc(-c2ccc(cc2F)C(=O)Nc2cc(ccn2)C(F)(F)F)c2c(N)nccn12
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InChI
InChI=1S/C26H23F4N7O2/c1-14(38)36-9-2-3-16(13-36)24-35-21(22-23(31)33-8-10-37(22)24)18-5-4-15(11-19(18)27)25(39)34-20-12-17(6-7-32-20)26(28,29)30/h4-8,10-12,16H,2-3,9,13H2,1H3,(H2,31,33)(H,32,34,39)/t16-/m1/s1
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InChIKey
VKXBHTAWXSYHEP-MRXNPFEDSA-N
Physicochemical Property
logP
4.5096
Rotatable Bonds
4
Heavy Atom Count
39
Polar Areas
118.51
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
7
Complexity
39

"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).

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PubChem ID
CID: 71226521
ChEMBL ID
CHEMBL4079820
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: PT01308, Tyrosine-protein kinase BTK
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000013 Sf9 Spodoptera frugiperda (Fall armyworm)  1
1
IC50 = 0.1 nM
   TI
   LI
   LO
   TS
Biochemical Assays
1 IC50 = 11 nM