General Information of the Compound
Compound ID
CP0297516
Compound Name
4,5-Dibromo-N-(2-(4-(2-oxo-2,3-dihydro-1H-benzo[d]imidazol-1-yl)piperidin-1-yl)ethyl)furan-2-carboxamide, 64
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Structure
Formula
C19H20Br2N4O3
Molecular Weight
512.202
Canonical SMILES
Brc1cc(oc1Br)C(=O)NCCN1CCC(CC1)n1c2ccccc2[nH]c1=O
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InChI
InChI=1S/C19H20Br2N4O3/c20-13-11-16(28-17(13)21)18(26)22-7-10-24-8-5-12(6-9-24)25-15-4-2-1-3-14(15)23-19(25)27/h1-4,11-12H,5-10H2,(H,22,26)(H,23,27)
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InChIKey
FQFFYVYBFUVPGG-UHFFFAOYSA-N
Physicochemical Property
logP
3.5145
Rotatable Bonds
5
Heavy Atom Count
28
Polar Areas
83.27
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
5
Complexity
28

"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: 25105710
ChEMBL ID
CHEMBL1213066
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: PT01943, Phospholipase D1
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000385 Calu-1 Homo sapiens (Human)  1
1
IC50 = 8.9 nM
   TI
   LI
   LO
   TS
Biochemical Assays
1 IC50 = 79 nM
Protein ID: PT01153, Phospholipase D2
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293 Homo sapiens (Human)  1
1
IC50 = 220 nM
   TI
   LI
   LO
   TS
Biochemical Assays
1 IC50 = 170 nM