Details of the Drug

General Information of Drug (ID: DM0195G)

Drug Name
ICI-198615
Synonyms
Cyclopentyl N-[1-[[4-(benzenesulfonylcarbamoyl)-2-methoxyphenyl]methyl]indazol-6-yl]carbamate; Ici 198615; 104448-53-5; CHEMBL22033; Ici-198,615; ZM 198615; ZM-198,615; cyclopentyl N-[1-({4-[(benzenesulfonyl)carbamoyl]-2-methoxyphenyl}methyl)-1H-indazol-6-yl]carbamate; [3H]ICI198615; [3H]-ICI198615; [3H]ICI-198615; [3H]ICI-198,615; AC1L3GQZ; (1-((2-Methoxy-4-(((phenylsulfonyl)amino)carbonyl)phenyl)methyl)-1H-indazol-6-yl)carbamic acid cyclopentyl ester; GTPL3414; GTPL3358; SCHEMBL9806720; DTXSID80146490; BDBM50009075; PDSP1_000520; PDSP2_000518; ICI198615
Indication
Disease Entry ICD 11 Status REF
Asthma CA23 Terminated [1]
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 1 Molecular Weight (mw) 548.6
Logarithm of the Partition Coefficient (xlogp) 4.4
Rotatable Bond Count (rotbonds) 9
Hydrogen Bond Donor Count (hbonddonor) 2
Hydrogen Bond Acceptor Count (hbondacc) 7
Chemical Identifiers
Formula
C28H28N4O6S
IUPAC Name
cyclopentyl N-[1-[[4-(benzenesulfonylcarbamoyl)-2-methoxyphenyl]methyl]indazol-6-yl]carbamate
Canonical SMILES
COC1=C(C=CC(=C1)C(=O)NS(=O)(=O)C2=CC=CC=C2)CN3C4=C(C=CC(=C4)NC(=O)OC5CCCC5)C=N3
InChI
InChI=1S/C28H28N4O6S/c1-37-26-15-19(27(33)31-39(35,36)24-9-3-2-4-10-24)11-12-21(26)18-32-25-16-22(14-13-20(25)17-29-32)30-28(34)38-23-7-5-6-8-23/h2-4,9-17,23H,5-8,18H2,1H3,(H,30,34)(H,31,33)
InChIKey
YRCPIXCRSAKRGM-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
115219
CAS Number
104448-53-5
TTD ID
D0J7UI

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Leukotriene CysLT1 receptor (CYSLTR1) TTGKOY9 CLTR1_HUMAN Antagonist [2]
Leukotriene CysLT2 receptor (CYSLTR2) TT0PZR5 CLTR2_HUMAN Antagonist [2]
Leukotriene receptor (LTR) TTTWGIX NOUNIPROTAC Modulator [3]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

Molecular Expression Atlas of This Drug

ICD Disease Classification 12 Disease of the respiratory system
Disease Class ICD-11: CA23 Asthma
The Studied Tissue Nasal and bronchial airway
The Studied Disease Asthma [ICD-11:CA23]
Molecule Name Molecule Type Gene Name p-value Fold-Change Z-score
Leukotriene CysLT1 receptor (CYSLTR1) DTT CYSLTR1 1.96E-02 0.24 0.43
Leukotriene CysLT2 receptor (CYSLTR2) DTT CYSLTR2 1.40E-03 -0.24 -0.52
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: 3358).
2 Heterogeneity of binding sites for ICI 198,615 in human lung parenchyma. Biochem Pharmacol. 1992 Oct 6;44(7):1411-5.
3 In vitro pharmacology of ICI 198,615: a novel, potent and selective peptide leukotriene antagonist. J Pharmacol Exp Ther. 1987 Nov;243(2):548-56.