General Information of the Compound
Compound ID
CP0575434
Compound Name
US10604504, Example 4
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Structure
Formula
C19H19N3O3S
Molecular Weight
369.446
Canonical SMILES
Cc1[nH]c2c(ccc(-c3cccc(NS(=O)(=O)C=C)c3)c2c1C)C(N)=O
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InChI
InChI=1S/C19H19N3O3S/c1-4-26(24,25)22-14-7-5-6-13(10-14)15-8-9-16(19(20)23)18-17(15)11(2)12(3)21-18/h4-10,21-22H,1H2,2-3H3,(H2,20,23)
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InChIKey
JNNDLQDMNXKSCP-UHFFFAOYSA-N
Physicochemical Property
logP
3.43584
Rotatable Bonds
5
Heavy Atom Count
26
Polar Areas
105.05
Hydrogen Bond Donor Count
3
Hydrogen Bond Acceptor Count
3
Complexity
26

"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: 121293857
ChEMBL ID
CHEMBL4242527
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 = 6.4 nM
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