General Information of the Compound
Compound ID
CP0959369
Compound Name
(R)-2,3-Dimethyl-4-(3-(vinylsulfonamido)piperidin-1-yl)-1H-indole-7-carboxamide
    Show/Hide
Structure
Formula
C18H24N4O3S
Molecular Weight
376.482
Canonical SMILES
C=CS(=O)(=O)N[C@@H]1CCCN(c2ccc(C(N)=O)c3[nH]c(C)c(C)c23)C1
    Show/Hide
InChI
InChI=1S/C18H24N4O3S/c1-4-26(24,25)21-13-6-5-9-22(10-13)15-8-7-14(18(19)23)17-16(15)11(2)12(3)20-17/h4,7-8,13,20-21H,1,5-6,9-10H2,2-3H3,(H2,19,23)/t13-/m1/s1
    Show/Hide
InChIKey
QFVONLVPWAQSQW-CYBMUJFWSA-N
Physicochemical Property
logP
1.91534
Rotatable Bonds
5
Heavy Atom Count
26
Polar Areas
108.29
Hydrogen Bond Donor Count
3
Hydrogen Bond Acceptor Count
4
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).

    Show/Hide
Click to Show/Hide the External Link(s) of This Compound
PubChem ID
CID: 121294179
ChEMBL ID
CHEMBL4641586
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 = 28 nM
   TI
   LI
   LO
   TS
Biochemical Assays
1 IC50 = 1.2 nM