General Information of the Compound
Compound ID
CP0259634
Compound Name
7-fluoro-4-[[(1S)-1-(4-fluoro-1-methylpyrazol-3-yl)ethyl]amino]-6-[6-(methoxymethyl)pyridin-3-yl]quinoline-3-carboxamide
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Structure
Formula
C23H22F2N6O2
Molecular Weight
452.465
Canonical SMILES
COCc1ccc(cn1)-c1cc2c(N[C@@H](C)c3nn(C)cc3F)c(cnc2cc1F)C(N)=O
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InChI
InChI=1S/C23H22F2N6O2/c1-12(21-19(25)10-31(2)30-21)29-22-16-6-15(13-4-5-14(11-33-3)27-8-13)18(24)7-20(16)28-9-17(22)23(26)32/h4-10,12H,11H2,1-3H3,(H2,26,32)(H,28,29)/t12-/m0/s1
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InChIKey
LQBPKSZZZCDYEW-LBPRGKRZSA-N
Physicochemical Property
logP
3.7269
Rotatable Bonds
7
Heavy Atom Count
33
Polar Areas
107.95
Hydrogen Bond Donor Count
2
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: 130470749
ChEMBL ID
CHEMBL4517663
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 = 19 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