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
Structure
3D MOL 2D MOL
#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 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
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression Atlas of This Drug

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.