General Information of the Compound
Compound ID
CP0061950
Compound Name
N-[3-fluoro-4-[2-[4-[(2-methylsulfonylethylamino)methyl]phenyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-1-phenyl-5-(trifluoromethyl)pyrazole-4-carboxamide
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Structure
Formula
C34H27F4N5O4S2
Molecular Weight
709.747
Canonical SMILES
CS(=O)(=O)CCNCc1ccc(cc1)-c1cc2nccc(Oc3ccc(NC(=O)c4cnn(c4C(F)(F)F)-c4ccccc4)cc3F)c2s1
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InChI
InChI=1S/C34H27F4N5O4S2/c1-49(45,46)16-15-39-19-21-7-9-22(10-8-21)30-18-27-31(48-30)29(13-14-40-27)47-28-12-11-23(17-26(28)35)42-33(44)25-20-41-43(32(25)34(36,37)38)24-5-3-2-4-6-24/h2-14,17-18,20,39H,15-16,19H2,1H3,(H,42,44)
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InChIKey
CIGNUCKEHATOKY-UHFFFAOYSA-N
Physicochemical Property
logP
7.4857
Rotatable Bonds
11
Heavy Atom Count
49
Polar Areas
115.21
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
9
Complexity
49

"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: 46888807
ChEMBL ID
CHEMBL1095036
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: PT00933, Macrophage-stimulating protein receptor
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293 Homo sapiens (Human)  1
1
IC50 = 80 nM
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