General Information of the Compound
Compound ID
CP0178296
Compound Name
1-methyl-3-[4-[4-[2-[3-(methylsulfamoyl)anilino]pyrimidin-4-yl]pyridin-2-yl]phenyl]urea
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Structure
Formula
C24H23N7O3S
Molecular Weight
489.561
Canonical SMILES
CNC(=O)Nc1ccc(cc1)-c1cc(ccn1)-c1ccnc(Nc2cccc(c2)S(=O)(=O)NC)n1
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InChI
InChI=1S/C24H23N7O3S/c1-25-24(32)30-18-8-6-16(7-9-18)22-14-17(10-12-27-22)21-11-13-28-23(31-21)29-19-4-3-5-20(15-19)35(33,34)26-2/h3-15,26H,1-2H3,(H2,25,30,32)(H,28,29,31)
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InChIKey
NWQHTOFIQMYFRC-UHFFFAOYSA-N
Physicochemical Property
logP
3.6086
Rotatable Bonds
7
Heavy Atom Count
35
Polar Areas
138
Hydrogen Bond Donor Count
4
Hydrogen Bond Acceptor Count
7
Complexity
35

"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: 71458573
ChEMBL ID
CHEMBL2158859
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: PT04520, Serine/threonine-protein kinase SMG1
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293 Homo sapiens (Human)  1
1
IC50 = 0.1 nM
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