General Information of the Compound
Compound ID
CP0968018
Compound Name
(3-(4-amino-5-chloro-7H-pyrrolo[2,3-d]pyrimidin-7-yl)-5-(((2-(methylamino)quinolin-7-yl)oxy)methyl)phenyl)methanol
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Structure
Formula
C24H21ClN6O2
Molecular Weight
460.925
Canonical SMILES
CNc1ccc2ccc(OCc3cc(CO)cc(-n4cc(Cl)c5c(N)ncnc54)c3)cc2n1
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InChI
InChI=1S/C24H21ClN6O2/c1-27-21-5-3-16-2-4-18(9-20(16)30-21)33-12-15-6-14(11-32)7-17(8-15)31-10-19(25)22-23(26)28-13-29-24(22)31/h2-10,13,32H,11-12H2,1H3,(H,27,30)(H2,26,28,29)
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InChIKey
RSQPUMSNAGYDHC-UHFFFAOYSA-N
Physicochemical Property
logP
4.3173
Rotatable Bonds
6
Heavy Atom Count
33
Polar Areas
111.11
Hydrogen Bond Donor Count
3
Hydrogen Bond Acceptor Count
8
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: 156303967
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: PT05070, N6-adenosine-methyltransferase catalytic subunit
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000071 MOLM-13 Homo sapiens (Human)  1
1
IC50 >= 10000 nM
   TI
   LI
   LO
   TS
Biochemical Assays
1 IC50 < 10 nM