General Information of the Compound
Compound ID
CP0347609
Compound Name
2-oxo-3-(5-(piperidin-1-ylmethyl)-1H-indol-2-yl)-1,2-dihydroquinoline-6-carboxamide
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Structure
Formula
C24H24N4O2
Molecular Weight
400.482
Canonical SMILES
NC(=O)c1ccc2[nH]c(=O)c(cc2c1)-c1cc2cc(CN3CCCCC3)ccc2[nH]1
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InChI
InChI=1S/C24H24N4O2/c25-23(29)16-5-7-21-18(11-16)12-19(24(30)27-21)22-13-17-10-15(4-6-20(17)26-22)14-28-8-2-1-3-9-28/h4-7,10-13,26H,1-3,8-9,14H2,(H2,25,29)(H,27,30)
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InChIKey
ZXNNOKYYNWCZSH-UHFFFAOYSA-N
Physicochemical Property
logP
3.7612
Rotatable Bonds
4
Heavy Atom Count
30
Polar Areas
94.98
Hydrogen Bond Donor Count
3
Hydrogen Bond Acceptor Count
3
Complexity
30

"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: 44419941
SID: 99442308
ChEMBL ID
CHEMBL221448
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
CL000095 NCI-H1299 Homo sapiens (Human)  1
1
EC50 = 520 nM
   TI
   LI
   LO
   TS
Biochemical Assays
1 IC50 = 0.34 nM