General Information of the Compound
Compound ID
CP0346931
Compound Name
2-[[5-chloro-2-[(1-methyl-2-oxo-4,5-dihydro-3H-1-benzazepin-7-yl)amino]pyrimidin-4-yl]amino]-N-methylbenzenesulfonamide
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Structure
Formula
C22H23ClN6O3S
Molecular Weight
486.985
Canonical SMILES
CNS(=O)(=O)c1ccccc1Nc1nc(Nc2ccc3N(C)C(=O)CCCc3c2)ncc1Cl
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InChI
InChI=1S/C22H23ClN6O3S/c1-24-33(31,32)19-8-4-3-7-17(19)27-21-16(23)13-25-22(28-21)26-15-10-11-18-14(12-15)6-5-9-20(30)29(18)2/h3-4,7-8,10-13,24H,5-6,9H2,1-2H3,(H2,25,26,27,28)
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InChIKey
ZGFXRISUXOJOLE-UHFFFAOYSA-N
Physicochemical Property
logP
3.8244
Rotatable Bonds
6
Heavy Atom Count
33
Polar Areas
116.32
Hydrogen Bond Donor Count
3
Hydrogen Bond Acceptor Count
7
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: 25157614
SID: 57251701
ChEMBL ID
CHEMBL2042694
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
CL000300 Karpas-299 Homo sapiens (Human)  1
1
IC50 = 20 nM
   TI
   LI
   LO
   TS
Biochemical Assays
1 IC50 = 1 nM