General Information of the Compound
Compound ID
CP0180780
Compound Name
4-[[(1R)-1-(4-chlorophenyl)ethyl]amino]-6-cyanoquinoline-3-carboxamide
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Structure
Formula
C19H15ClN4O
Molecular Weight
350.809
Canonical SMILES
C[C@@H](Nc1c(cnc2ccc(cc12)C#N)C(N)=O)c1ccc(Cl)cc1
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InChI
InChI=1S/C19H15ClN4O/c1-11(13-3-5-14(20)6-4-13)24-18-15-8-12(9-21)2-7-17(15)23-10-16(18)19(22)25/h2-8,10-11H,1H3,(H2,22,25)(H,23,24)/t11-/m1/s1
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InChIKey
CEUPOOINALBZRR-LLVKDONJSA-N
Physicochemical Property
logP
4.03188
Rotatable Bonds
4
Heavy Atom Count
25
Polar Areas
91.8
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
4
Complexity
25

"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: 155544583
ChEMBL ID
CHEMBL4527822
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 = 14400 nM
   TI
   LI
   LO
   TS
Biochemical Assays
1 IC50 = 49 nM
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 = 4700 nM
   TI
   LI
   LO
   TS