General Information of the Compound
Compound ID
CP0576300
Compound Name
N-[3-[4-(dimethylamino)piperidin-1-yl]-5-fluorophenyl]-4-fluoro-7-methyl-1H-indole-2-carboxamide
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Structure
Formula
C23H26F2N4O
Molecular Weight
412.484
Canonical SMILES
CN(C)C1CCN(CC1)c1cc(F)cc(NC(=O)c2cc3c(F)ccc(C)c3[nH]2)c1
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InChI
InChI=1S/C23H26F2N4O/c1-14-4-5-20(25)19-13-21(27-22(14)19)23(30)26-16-10-15(24)11-18(12-16)29-8-6-17(7-9-29)28(2)3/h4-5,10-13,17,27H,6-9H2,1-3H3,(H,26,30)
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InChIKey
GDTPZVBPPICJQF-UHFFFAOYSA-N
Physicochemical Property
logP
4.53722
Rotatable Bonds
4
Heavy Atom Count
30
Polar Areas
51.37
Hydrogen Bond Donor Count
2
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: 166627828
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: PT02217, Histone-lysine N-methyltransferase SETD2
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000068 A-549 Homo sapiens (Human)  1
1
IC50 = 175 nM
   TI
   LI
   LO
   TS
Biochemical Assays
1 IC50 = 3 nM