General Information of the Compound
Compound ID
CP0134636
Compound Name
(7R)-2-[2-ethoxy-4-(1-methylpiperidin-4-yl)anilino]-7-ethyl-5-methyl-8-[(4-methylthiophen-2-yl)methyl]-7H-pteridin-6-one
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Structure
Formula
C29H38N6O2S
Molecular Weight
534.73
Canonical SMILES
CCOc1cc(ccc1Nc1ncc2N(C)C(=O)[C@@H](CC)N(Cc3cc(C)cs3)c2n1)C1CCN(C)CC1
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InChI
InChI=1S/C29H38N6O2S/c1-6-24-28(36)34(5)25-16-30-29(32-27(25)35(24)17-22-14-19(3)18-38-22)31-23-9-8-21(15-26(23)37-7-2)20-10-12-33(4)13-11-20/h8-9,14-16,18,20,24H,6-7,10-13,17H2,1-5H3,(H,30,31,32)/t24-/m1/s1
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InChIKey
RKWOVOVDWBRGQO-XMMPIXPASA-N
Physicochemical Property
logP
5.55962
Rotatable Bonds
8
Heavy Atom Count
38
Polar Areas
73.83
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
8
Complexity
38

"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: 137347776
ChEMBL ID
CHEMBL4449858
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: PT01203, ALK tyrosine kinase receptor
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293 Homo sapiens (Human)  1
1
IC50 = 470 nM
   TI
   LI
   LO
   TS
CL000727 Kelly Homo sapiens (Human)  1
1
IC50 = 1500 nM
   TI
   LI
   LO
   TS
Biochemical Assays
1 IC50 = 17 nM
Protein ID: PT01462, Bromodomain-containing protein 4
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293 Homo sapiens (Human)  1
1
IC50 = 260 nM
   TI
   LI
   LO
   TS
Biochemical Assays
1 Kd = 44 nM