General Information of the Compound
Compound ID
CP0445912
Compound Name
N-[5-bromo-2-(2H-tetrazol-5-yl)phenyl]-4-methylbenzamide
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Structure
Formula
C15H12BrN5O
Molecular Weight
358.199
Canonical SMILES
Cc1ccc(cc1)C(=O)Nc1cc(Br)ccc1-c1nnn[nH]1
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InChI
InChI=1S/C15H12BrN5O/c1-9-2-4-10(5-3-9)15(22)17-13-8-11(16)6-7-12(13)14-18-20-21-19-14/h2-8H,1H3,(H,17,22)(H,18,19,20,21)
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InChIKey
WPZKIANNTVLGHD-UHFFFAOYSA-N
Physicochemical Property
logP
3.18992
Rotatable Bonds
3
Heavy Atom Count
22
Polar Areas
83.56
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
4
Complexity
22

"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: 145959592
ChEMBL ID
CHEMBL4164993
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: PT03308, G-protein coupled receptor 35
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000007 HT-29 Homo sapiens (Human)  2
1
EC50 = 1330 nM
   TI
   LI
   LO
   TS
2
IC50 = 510 nM
   TI
   LI
   LO
   TS