General Information of the Compound
Compound ID
CP0478491
Compound Name
4-[2-fluoro-3-(4-oxoquinazolin-3-yl)phenyl]-7-(2-hydroxypropan-2-yl)-9H-carbazole-1-carboxamide
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Structure
Formula
C30H23FN4O3
Molecular Weight
506.537
Canonical SMILES
CC(C)(O)c1ccc2c(c1)[nH]c1c(ccc(-c3cccc(c3F)-n3cnc4ccccc4c3=O)c21)C(N)=O
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InChI
InChI=1S/C30H23FN4O3/c1-30(2,38)16-10-11-19-23(14-16)34-27-21(28(32)36)13-12-17(25(19)27)18-7-5-9-24(26(18)31)35-15-33-22-8-4-3-6-20(22)29(35)37/h3-15,34,38H,1-2H3,(H2,32,36)
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InChIKey
WYDRUGJOWSJDHU-UHFFFAOYSA-N
Physicochemical Property
logP
5.1526
Rotatable Bonds
4
Heavy Atom Count
38
Polar Areas
114
Hydrogen Bond Donor Count
3
Hydrogen Bond Acceptor Count
5
Complexity
38

"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: 121499156
ChEMBL ID
CHEMBL3977725
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 = 30 nM
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