General Information of the Compound
Compound ID
CP0456092
Compound Name
6-[6-(methoxymethyl)pyridin-3-yl]-4-[[(1S)-1-(oxan-4-yl)ethyl]amino]cinnoline-3-carboxamide
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Structure
Formula
C23H27N5O3
Molecular Weight
421.501
Canonical SMILES
COCc1ccc(cn1)-c1ccc2nnc(C(N)=O)c(N[C@@H](C)C3CCOCC3)c2c1
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InChI
InChI=1S/C23H27N5O3/c1-14(15-7-9-31-10-8-15)26-21-19-11-16(17-3-5-18(13-30-2)25-12-17)4-6-20(19)27-28-22(21)23(24)29/h3-6,11-12,14-15H,7-10,13H2,1-2H3,(H2,24,29)(H,26,27)/t14-/m0/s1
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InChIKey
PSRIRACJOYLJGU-AWEZNQCLSA-N
Physicochemical Property
logP
3.1641
Rotatable Bonds
7
Heavy Atom Count
31
Polar Areas
112.25
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
7
Complexity
31

"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: 145964941
ChEMBL ID
CHEMBL4209427
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: PT01902, Serine-protein kinase ATM
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000007 HT-29 Homo sapiens (Human)  1
1
IC50 = 140 nM
   TI
   LI
   LO
   TS
Protein ID: PT01934, Serine/threonine-protein kinase ATR
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000007 HT-29 Homo sapiens (Human)  1
1
IC50 > 30000 nM
   TI
   LI
   LO
   TS