Details of the Drug

General Information of Drug (ID: DM1M0Q4)

Drug Name
Procaterol
Synonyms
Meptin; Procaterolo; Procaterolum; Procaterol Monohydrochloride; Procaterolo [DCIT]; Procaterolum [Latin]; Meptin (TN); OPC-2009; Procaterol (INN); Procaterol [INN:BAN]; Procaterolum [INN-Latin]; (R*,S*)-(+-)-8-Hydroxy-5-(1-hydroxy-2-((1-methylethyl)amino)butyl)-2(1H)-quinolinone; 5-[1-hydroxy-2-(propan-2-ylamino)butyl]quinoline-2,8-diol; 8-Hydroxy-5-(1-hydroxy-2-((1-methylethyl)amino)butyl)-2(1H)-quinolinone; 8-hydroxy-5-[1-hydroxy-2-(propan-2-ylamino)butyl]-1H-quinolin-2-one
Indication
Disease Entry ICD 11 Status REF
Asthma CA23 Approved [1]
Therapeutic Class
Bronchodilator Agents
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 290.36
Logarithm of the Partition Coefficient (xlogp) 1.5
Rotatable Bond Count (rotbonds) 5
Hydrogen Bond Donor Count (hbonddonor) 4
Hydrogen Bond Acceptor Count (hbondacc) 4
Chemical Identifiers
Formula
C16H22N2O3
IUPAC Name
8-hydroxy-5-[1-hydroxy-2-(propan-2-ylamino)butyl]-1H-quinolin-2-one
Canonical SMILES
CCC(C(C1=C2C=CC(=O)NC2=C(C=C1)O)O)NC(C)C
InChI
InChI=1S/C16H22N2O3/c1-4-12(17-9(2)3)16(21)11-5-7-13(19)15-10(11)6-8-14(20)18-15/h5-9,12,16-17,19,21H,4H2,1-3H3,(H,18,20)
InChIKey
FKNXQNWAXFXVNW-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
4916
ChEBI ID
CHEBI:91585
CAS Number
60443-17-6
DrugBank ID
DB01366
TTD ID
D0Z1WA
VARIDT ID
DR01436
Combinatorial Drugs (CBD) Click to Jump to the Detailed CBD Information of This Drug

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Adrenergic receptor beta-2 (ADRB2) TT2CJVK ADRB2_HUMAN Agonist [2]

Drug Transporter (DTP)
DTP Name DTP ID UniProt ID MOA REF
Organic cation transporter 1 (SLC22A1) DTT79CX S22A1_HUMAN Substrate [3]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

Molecular Expression Atlas of This Drug

The Studied Disease Asthma
ICD Disease Classification CA23
Molecule Name Molecule Type Gene Name p-value Fold-Change Z-score
Adrenergic receptor beta-2 (ADRB2) DTT ADRB2 4.88E-01 -0.05 -0.12
Adrenergic receptor beta-2 (ADRB2) DTT ADRB2 7.10E-01 0.06 0.09
Organic cation transporter 1 (SLC22A1) DTP SLC22A1 1.48E-01 6.33E-02 3.20E-01
Organic cation transporter 1 (SLC22A1) DTP SLC22A1 1.74E-02 1.21E-01 4.40E-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: 3464).
2 Inhalation and incubation with procaterol increases diaphragm muscle contractility in mice. Allergol Int. 2007 Sep;56(3):285-91.
3 Identification of novel substrates and structure-activity relationship of cellular uptake mediated by human organic cation transporters 1 and 2. J Med Chem. 2013 Sep 26;56(18):7232-42.