General Information of the Compound
Compound ID
CP0438314
Compound Name
CHEMBL4161022
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Formula
C27H31FN6O3
Molecular Weight
506.582
Canonical SMILES
CO[C@H]1C[C@H](C1)n1c2c(cnc3cc(F)c(cc23)-c2ccc(NC(=O)CCCN(C)C)nc2)n(C)c1=O
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InChI
InChI=1S/C27H31FN6O3/c1-32(2)9-5-6-25(35)31-24-8-7-16(14-30-24)19-12-20-22(13-21(19)28)29-15-23-26(20)34(27(36)33(23)3)17-10-18(11-17)37-4/h7-8,12-15,17-18H,5-6,9-11H2,1-4H3,(H,30,31,35)/t17-,18+
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InChIKey
WYMFQMUBKZKGGQ-HDICACEKSA-N
Physicochemical Property
logP
3.7195
Rotatable Bonds
8
Heavy Atom Count
37
Polar Areas
94.28
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
8
Complexity
37

"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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ChEMBL ID
CHEMBL4161022
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 = 8.2 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