General Information of the Compound
Compound ID
CP0035505
Compound Name
3-N-(2,6-dimethylphenyl)-6-N-[3-fluoro-4-(2-pyrrolidin-1-ylethoxy)phenyl]-1-(3-methoxy-3-methylbutyl)pyrazolo[3,4-d]pyrimidine-3,6-diamine
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Structure
Formula
C31H40FN7O2
Molecular Weight
561.706
Canonical SMILES
COC(C)(C)CCn1nc(Nc2c(C)cccc2C)c2cnc(Nc3ccc(OCCN4CCCC4)c(F)c3)nc12
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InChI
InChI=1S/C31H40FN7O2/c1-21-9-8-10-22(2)27(21)35-28-24-20-33-30(36-29(24)39(37-28)16-13-31(3,4)40-5)34-23-11-12-26(25(32)19-23)41-18-17-38-14-6-7-15-38/h8-12,19-20H,6-7,13-18H2,1-5H3,(H,35,37)(H,33,34,36)
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InChIKey
CLLDBMRRUZYRLR-UHFFFAOYSA-N
Physicochemical Property
logP
6.35914
Rotatable Bonds
12
Heavy Atom Count
41
Polar Areas
89.36
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
9
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: 25263033
SID: 58097279
ChEMBL ID
CHEMBL502156
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: PT01754, Activated CDC42 kinase 1
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000013 Sf9 Spodoptera frugiperda (Fall armyworm)  1
1
Ki = 3 nM
   TI
   LI
   LO
   TS
CL000006 HEK293 Homo sapiens (Human)  1
1
Ki = 20 nM
   TI
   LI
   LO
   TS
Biochemical Assays
1 IC50 = 20 nM