General Information of the Compound
Compound ID
CP0102314
Compound Name
2-{5-Chloro-2-[1-(2-methoxy-ethyl)-2-oxo-2,3,4,5-tetrahydro-1H-benzo[b]azepin-8-ylamino]-pyrimidin-4-ylamino}-3-fluoro-N-methyl-benzamide
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Structure
Formula
C25H26ClFN6O3
Molecular Weight
512.973
Canonical SMILES
CNC(=O)c1cccc(F)c1Nc1nc(Nc2ccc3CCCC(=O)N(CCOC)c3c2)ncc1Cl
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InChI
InChI=1S/C25H26ClFN6O3/c1-28-24(35)17-6-4-7-19(27)22(17)31-23-18(26)14-29-25(32-23)30-16-10-9-15-5-3-8-21(34)33(11-12-36-2)20(15)13-16/h4,6-7,9-10,13-14H,3,5,8,11-12H2,1-2H3,(H,28,35)(H2,29,30,31,32)
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InChIKey
FKQKYQTXERTEMM-UHFFFAOYSA-N
Physicochemical Property
logP
4.4316
Rotatable Bonds
8
Heavy Atom Count
36
Polar Areas
108.48
Hydrogen Bond Donor Count
3
Hydrogen Bond Acceptor Count
7
Complexity
36

"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: 53318802
ChEMBL ID
CHEMBL1644810
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: PT01201, Hepatocyte growth factor receptor
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000282 GTL-16 Homo sapiens (Human)  1
1
IC50 = 61 nM
   TI
   LI
   LO
   TS
Biochemical Assays
1 IC50 = 10 nM