General Information of the Compound
Compound ID
CP0374439
Compound Name
4-(6-((4-hydroxypiperidin-1-yl)methyl)-1,4-dihydroindeno[1,2-c]pyrazol-3-yl)benzoic acid
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Structure
Formula
C23H23N3O3
Molecular Weight
389.455
Canonical SMILES
OC1CCN(Cc2ccc-3c(Cc4c(n[nH]c-34)-c3ccc(cc3)C(O)=O)c2)CC1
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InChI
InChI=1S/C23H23N3O3/c27-18-7-9-26(10-8-18)13-14-1-6-19-17(11-14)12-20-21(24-25-22(19)20)15-2-4-16(5-3-15)23(28)29/h1-6,11,18,27H,7-10,12-13H2,(H,24,25)(H,28,29)
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InChIKey
BTAXBQBKBCHPOQ-UHFFFAOYSA-N
Physicochemical Property
logP
3.3028
Rotatable Bonds
4
Heavy Atom Count
29
Polar Areas
89.45
Hydrogen Bond Donor Count
3
Hydrogen Bond Acceptor Count
4
Complexity
29

"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: 10475450
SID: 15499134
ChEMBL ID
CHEMBL242949
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: PT00865, Serine/threonine-protein kinase Chk1
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000017 HeLa Homo sapiens (Human)  1
1
EC50 > 59000 nM
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