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
• #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
  ChEBI ID: CHEMBL22033
  CAS Number: 104448-53-5
  TTD ID: D0J7UI
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• Drug ADMET Endpoint Profile (DAE)NEW: Click to Jump to the Detailed DAE Information of This Drug

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 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

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.