General Information of the Compound
Compound ID
CP0060393
Compound Name
5-[6-(1,4-diazepan-1-yl)-5-pyrrolidin-1-ylpyrazin-2-yl]-1H-pyrazolo[3,4-c]pyridine
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Structure
Formula
C19H24N8
Molecular Weight
364.457
Canonical SMILES
C1CCN(C1)c1ncc(nc1N1CCCNCC1)-c1cc2cn[nH]c2cn1
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InChI
InChI=1S/C19H24N8/c1-2-7-26(6-1)18-19(27-8-3-4-20-5-9-27)24-17(13-22-18)15-10-14-11-23-25-16(14)12-21-15/h10-13,20H,1-9H2,(H,23,25)
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InChIKey
ANMTYCAVHSXLKM-UHFFFAOYSA-N
Physicochemical Property
logP
1.8148
Rotatable Bonds
3
Heavy Atom Count
27
Polar Areas
85.86
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
7
Complexity
27

"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: 77461136
ChEMBL ID
CHEMBL3238166
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: PT00890, Rho-associated protein kinase 2
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000333 GTM-3 Homo sapiens (Human)  1
1
EC50 = 416 nM
   TI
   LI
   LO
   TS
Biochemical Assays
1 IC50 = 65 nM