Details of the Drug

General Information of Drug (ID: DML97WV)

Drug Name
Pemirolast
Synonyms
Pemirolastum; Pemirox; Pemirolast [INN]; Pemiroplast Potassium; Alamast (TN); Alegysal (TN); Pemirolast (INN); Pemirolastum [INN-Latin]; Pemirox (TN); 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
Indication
Disease Entry ICD 11 Status REF
Allergic conjunctivitis 9A60.02 Approved [1]
Allergic rhinitis CA08.0 Approved [2]
Asthma CA23 Investigative [2]
Therapeutic Class
Antiallergic Agents
Affected Organisms
Humans and other mammals
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 228.21
Logarithm of the Partition Coefficient (xlogp) -0.3
Rotatable Bond Count (rotbonds) 1
Hydrogen Bond Donor Count (hbonddonor) 1
Hydrogen Bond Acceptor Count (hbondacc) 5
ADMET Property
Half-life
The concentration or amount of drug in body reduced by one-half in 4.5 hours (ophthalmic) [3]
Metabolism
The drug is metabolized via the hepatic []
Chemical Identifiers
Formula
C10H8N6O
IUPAC Name
9-methyl-3-(2H-tetrazol-5-yl)pyrido[1,2-a]pyrimidin-4-one
Canonical SMILES
CC1=CC=CN2C1=NC=C(C2=O)C3=NNN=N3
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)
InChIKey
HIANJWSAHKJQTH-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
57697
ChEBI ID
CHEBI:134936
CAS Number
69372-19-6
UNII
2C09NV773M
DrugBank ID
DB00885
TTD ID
D0K5LQ
VARIDT ID
DR01407
Repurposed Drugs (RPD) Click to Jump to the Detailed RPD Information of This Drug

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Histamine H1 receptor (H1R) TTTIBOJ HRH1_HUMAN Antagonist [4]

Drug Transporter (DTP)
DTP Name DTP ID UniProt ID MOA REF
Multidrug resistance-associated protein 2 (ABCC2) DTFI42L MRP2_HUMAN Substrate [5]
P-glycoprotein 1 (ABCB1) DTUGYRD MDR1_HUMAN Substrate [5]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

Molecular Expression Atlas of This Drug

The Studied Disease Allergic conjunctivitis
ICD Disease Classification 9A60.02
Molecule Name Molecule Type Gene Name p-value Fold-Change Z-score
Histamine H1 receptor (H1R) DTT HRH1 4.04E-01 0.06 0.17
P-glycoprotein 1 (ABCB1) DTP P-GP 5.18E-01 7.81E-02 2.92E-01
Multidrug resistance-associated protein 2 (ABCC2) DTP MRP2 9.43E-01 6.45E-02 3.37E-01
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression Atlas of This Drug

References

1 URL: http://www.guidetopharmacology.org Nucleic Acids Res. 2015 Oct 12. pii: gkv1037. The IUPHAR/BPS Guide to PHARMACOLOGY in 2016: towards curated quantitative interactions between 1300 protein targets and 6000 ligands. (Ligand id: 7329).
2 Pemirolast FDA Label
3 Trend Analysis of a Database of Intravenous Pharmacokinetic Parameters in Humans for 1352 Drug Compounds
4 The effect of a combined therapy with a histamine H1 antagonist and a chemical mediator release inhibitor on allergic conjunctivitis. Ophthalmologica. 2008;222(4):232-9.
5 Human intestinal transporter database: QSAR modeling and virtual profiling of drug uptake, efflux and interactions. Pharm Res. 2013 Apr;30(4):996-1007.