General Information of the Compound
Compound ID
CP0475376
Compound Name
5-[2-(2,4-difluorophenoxy)-5-(methanesulfonamido)phenyl]-2-methyl-1H-pyrrole-3-carboxamide
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Structure
Formula
C19H17F2N3O4S
Molecular Weight
421.425
Canonical SMILES
Cc1[nH]c(cc1C(N)=O)-c1cc(NS(C)(=O)=O)ccc1Oc1ccc(F)cc1F
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InChI
InChI=1S/C19H17F2N3O4S/c1-10-13(19(22)25)9-16(23-10)14-8-12(24-29(2,26)27)4-6-17(14)28-18-5-3-11(20)7-15(18)21/h3-9,23-24H,1-2H3,(H2,22,25)
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InChIKey
JFZJRGWCQQBHCT-UHFFFAOYSA-N
Physicochemical Property
logP
3.53102
Rotatable Bonds
6
Heavy Atom Count
29
Polar Areas
114.28
Hydrogen Bond Donor Count
3
Hydrogen Bond Acceptor Count
4
Complexity
29

"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: 137651591
ChEMBL ID
CHEMBL4074891
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: PT01462, Bromodomain-containing protein 4
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000095 NCI-H1299 Homo sapiens (Human)  1
1
EC50 = 2300 nM
   TI
   LI
   LO
   TS
Biochemical Assays
1 Ki = 370 nM