General Information of the Compound
Compound ID
CP0559944
Compound Name
Pemirolast
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Synonyms
9-TBX
9-methyl-3-(1H-tetrazol-5-yl)-4H-pyrido(1,2-a)pyrimidin-4-one
9-methyl-3-(2H-tetrazol-5-yl)pyrido[1,2-a]pyrimidin-4-one
Alamast (TN)
Alegysal (TN)
Pemirolast
Pemirolast (INN)
Pemirolast [INN]
Pemirolastum
Pemirolastum [INN-Latin]
Pemiroplast Potassium
Pemirox
Pemirox (TN)
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Structure
Formula
C10H8N6O
Molecular Weight
228.215
Canonical SMILES
Cc1cccn2c1ncc(-c1nnn[nH]1)c2=O
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InChI
InChI=1S/C10H8N6O/c1-6-3-2-4-16-9(6)11-5-7(10(16)17)8-12-14-15-13-8/h2-5H,1H3,(H,12,13,14,15)
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InChIKey
HIANJWSAHKJQTH-UHFFFAOYSA-N
CAS
69372-19-6
Physicochemical Property
logP
0.18302
Rotatable Bonds
1
Heavy Atom Count
17
Polar Areas
88.83
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
6
Complexity
17

"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: 57697
SID: 14822841
ChEMBL ID
CHEMBL1201198
DrugBank ID
DB00885
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: PT00624, G protein-coupled receptor GPR35
 Protein Info 
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293
 Cell Line Info 
Homo sapiens (Human)  1
1
EC50 = 95 nM
 Bioactivity Info 
   TI
   LI
   LO
   TS
Clinical Information about the Compound
Drug 1 ( Pemirolast )
Drug Name Pemirolast
Indication
Allergic conjunctivitis
Approved
Target(s)
Histamine H1 receptor (H1R)
 Target Info 
Antagonist