General Information of the Compound
Compound ID
CP0015760
Compound Name
1-[4-[4-[7-amino-2-[3-(dimethylamino)phenyl]furo[2,3-c]pyridin-4-yl]pyrazol-1-yl]piperidin-1-yl]ethanone
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Structure
Formula
C25H28N6O2
Molecular Weight
444.539
Canonical SMILES
CN(C)c1cccc(c1)-c1cc2c(cnc(N)c2o1)-c1cnn(c1)C1CCN(CC1)C(C)=O
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InChI
InChI=1S/C25H28N6O2/c1-16(32)30-9-7-19(8-10-30)31-15-18(13-28-31)22-14-27-25(26)24-21(22)12-23(33-24)17-5-4-6-20(11-17)29(2)3/h4-6,11-15,19H,7-10H2,1-3H3,(H2,26,27)
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InChIKey
UHZICSPIFLEQHT-UHFFFAOYSA-N
Physicochemical Property
logP
4.1899
Rotatable Bonds
4
Heavy Atom Count
33
Polar Areas
93.42
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
7
Complexity
33

"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: 68068082
ChEMBL ID
CHEMBL2407098
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: PT01164, Mitogen-activated protein kinase kinase kinase 7
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000067 HCT 116 Homo sapiens (Human)  1
1
IC50 = 690 nM
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