General Information of the Compound
Compound ID
CP0911424
Compound Name
5-(3-acrylamidophenyl)-2-(2-hydroxypropan-2-yl)-2,3,4,9-tetrahydro-1H-carbazole-8-carboxamide
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Structure
Formula
C25H27N3O3
Molecular Weight
417.509
Canonical SMILES
C=CC(=O)Nc1cccc(-c2ccc(C(N)=O)c3[nH]c4c(c23)CCC(C(C)(C)O)C4)c1
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InChI
InChI=1S/C25H27N3O3/c1-4-21(29)27-16-7-5-6-14(12-16)17-10-11-19(24(26)30)23-22(17)18-9-8-15(25(2,3)31)13-20(18)28-23/h4-7,10-12,15,28,31H,1,8-9,13H2,2-3H3,(H2,26,30)(H,27,29)
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InChIKey
GPYZDEKHMXWLRD-UHFFFAOYSA-N
Physicochemical Property
logP
3.9341
Rotatable Bonds
5
Heavy Atom Count
31
Polar Areas
108.21
Hydrogen Bond Donor Count
4
Hydrogen Bond Acceptor Count
3
Complexity
31

"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: 132231784
ChEMBL ID
CHEMBL4248719
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
CL000003 Ramos Homo sapiens (Human)  1
1
IC50 = 5.1 nM
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