Details of the Drug

General Information of Drug (ID: DM2XE80)

Drug Name
BAY-X-7195
Synonyms
BAY-X-7195; UGWPB2QIT9; UNII-UGWPB2QIT9; BAY X-7195; BAY X 7195; AC1O5X0Q; 143538-27-6; SCHEMBL156423; CHEMBL314115; 4-[(Z,4S)-7-hydroxy-7-oxo-1-[4-(4-phenoxybutoxy)phenyl]hept-2-en-4-yl]sulfanylbenzoic acid
Indication
Disease Entry ICD 11 Status REF
Asthma CA23 Phase 2 [1]
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 3 Molecular Weight (mw) 520.6
Logarithm of the Partition Coefficient (xlogp) 6.6
Rotatable Bond Count (rotbonds) 16
Hydrogen Bond Donor Count (hbonddonor) 2
Hydrogen Bond Acceptor Count (hbondacc) 7
Chemical Identifiers
Formula
C30H32O6S
IUPAC Name
4-[(Z,3S)-1-carboxy-6-[4-(4-phenoxybutoxy)phenyl]hex-4-en-3-yl]sulfanylbenzoic acid
Canonical SMILES
C1=CC=C(C=C1)OCCCCOC2=CC=C(C=C2)C/C=C\\[C@H](CCC(=O)O)SC3=CC=C(C=C3)C(=O)O
InChI
InChI=1S/C30H32O6S/c31-29(32)20-19-27(37-28-17-13-24(14-18-28)30(33)34)10-6-7-23-11-15-26(16-12-23)36-22-5-4-21-35-25-8-2-1-3-9-25/h1-3,6,8-18,27H,4-5,7,19-22H2,(H,31,32)(H,33,34)/b10-6-/t27-/m1/s1
InChIKey
MHKAEITVUICXRN-BPGQXAFDSA-N
Cross-matching ID
PubChem CID
6442328
CAS Number
143538-27-6
TTD ID
D0GY0O

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 Modulator [2]
Leukotriene CysLT2 receptor (CYSLTR2) TT0PZR5 CLTR2_HUMAN Modulator [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
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 Trusted, scientifically sound profiles of drug programs, clinical trials, safety reports, and company deals, written by scientists. Springer. 2015. Adis Insight (drug id 800003794)
2 The effect of a novel leukotriene C4/D4 antagonist, BAY-x-7195, on experimental allergic reactions. Prostaglandins. 1995 Nov-Dec;50(5-6):269-85.