Details of the Drug

General Information of Drug (ID: DMXLCB6)

• Drug Name: MCI-826
• Synonyms: (E)-2,2-Diethyl-3'-[2-[2-(4-isopropyl)thiazolyl]ethenyl]succinanilic acid; (E)-2,2-Diethyl-N-[3-[2-(4-isopropylthiazol-2-yl)vinyl]phenyl]succinamic acid

Indication

Disease Entry	ICD 11	Status	REF
Asthma	CA23	Terminated	[1]

• Drug Type: Small molecular drug
• #Ro5 Violations (Lipinski): 0:
  Molecular Weight (mw); 400.5
  Logarithm of the Partition Coefficient (xlogp); 4.7
  Rotatable Bond Count (rotbonds); 9
  Hydrogen Bond Donor Count (hbonddonor); 2
  Hydrogen Bond Acceptor Count (hbondacc); 5
• Chemical Identifiers:
  Formula: C22H28N2O3S
  IUPAC Name: 2,2-diethyl-4-oxo-4-[3-[(E)-2-(4-propan-2-yl-1,3-thiazol-2-yl)ethenyl]anilino]butanoic acid
  Canonical SMILES: CCC(CC)(CC(=O)NC1=CC=CC(=C1)/C=C/C2=NC(=CS2)C(C)C)C(=O)O
  InChI: InChI=1S/C22H28N2O3S/c1-5-22(6-2,21(26)27)13-19(25)23-17-9-7-8-16(12-17)10-11-20-24-18(14-28-20)15(3)4/h7-12,14-15H,5-6,13H2,1-4H3,(H,23,25)(H,26,27)/b11-10+
  InChIKey: PGLNVMJTDKEOBE-ZHACJKMWSA-N
• Cross-matching ID:
  PubChem CID: 6439428
  CAS Number: 140646-80-6
  TTD ID: D0AB7G

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]

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

References

• [1] Trusted, scientifically sound profiles of drug programs, clinical trials, safety reports, and company deals, written by scientists. Springer. 2015. Adis Insight (drug id 800001711)
• [2] Leukotriene receptors in the skin of rats differ from those of mouse skin or rat stomach strip. Eur J Pharmacol. 1992 Oct 20;221(2-3):333-42.