General Information of the Compound
Compound ID
CP0102572
Compound Name
3-[1-(3-Dimethylamino-propyl)-1H-indazol-3-yl]-4-(1-isoquinolin-4-yl-1H-indol-3-yl)-pyrrole-2,5-dione
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Structure
Formula
C33H28N6O2
Molecular Weight
540.627
Canonical SMILES
CN(C)CCCn1nc(C2=C(C(=O)NC2=O)c2cn(-c3cncc4ccccc34)c3ccccc23)c2ccccc12
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InChI
InChI=1S/C33H28N6O2/c1-37(2)16-9-17-39-27-15-8-6-13-24(27)31(36-39)30-29(32(40)35-33(30)41)25-20-38(26-14-7-5-12-23(25)26)28-19-34-18-21-10-3-4-11-22(21)28/h3-8,10-15,18-20H,9,16-17H2,1-2H3,(H,35,40,41)
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InChIKey
LMIPLKOPDQGFNB-UHFFFAOYSA-N
Physicochemical Property
logP
5.0473
Rotatable Bonds
7
Heavy Atom Count
41
Polar Areas
85.05
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
7
Complexity
41

"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: 10209108
SID: 15207233
ChEMBL ID
CHEMBL359808
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: PT01495, Protein kinase C beta type
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293 Homo sapiens (Human)  1
1
IC50 = 86 nM
   TI
   LI
   LO
   TS
Biochemical Assays
1 IC50 = 15 nM
2 IC50 = 92 nM