Details of the Drug

General Information of Drug (ID: DMEJMTR)

Drug Name
GSK1440115
Synonyms
UNII-GCT6G5G3C7; GCT6G5G3C7; GSK 1440115; SCHEMBL2957737; 4'-(1-(((6,7-Dichloro-3-oxo-2,3-dihydro-4H-1,4-benzoxazin-4-yl)acetyl)(methyl)amino)-2-(4-morpholinyl)ethyl)-4-diphenylcarboxylic acid; (1,1'-Biphenyl)-4-carboxylic acid, 4'-((1R)-1-((2-(6,7-dichloro-2,3-dihydro-3-oxo-4H-1,4-benzoxazin-4-yl)acetyl)methylamino)-2-(4-morpholinyl)ethyl)-
Indication
Disease Entry ICD 11 Status REF
Asthma CA23 Phase 1 [1]
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 1 Molecular Weight (mw) 598.5
Logarithm of the Partition Coefficient (xlogp) 1.9
Rotatable Bond Count (rotbonds) 8
Hydrogen Bond Donor Count (hbonddonor) 1
Hydrogen Bond Acceptor Count (hbondacc) 7
Chemical Identifiers
Formula
C30H29Cl2N3O6
IUPAC Name
4-[4-[(1R)-1-[[2-(6,7-dichloro-3-oxo-1,4-benzoxazin-4-yl)acetyl]-methylamino]-2-morpholin-4-ylethyl]phenyl]benzoic acid
Canonical SMILES
CN([C@@H](CN1CCOCC1)C2=CC=C(C=C2)C3=CC=C(C=C3)C(=O)O)C(=O)CN4C(=O)COC5=CC(=C(C=C54)Cl)Cl
InChI
InChI=1S/C30H29Cl2N3O6/c1-33(28(36)17-35-25-14-23(31)24(32)15-27(25)41-18-29(35)37)26(16-34-10-12-40-13-11-34)21-6-2-19(3-7-21)20-4-8-22(9-5-20)30(38)39/h2-9,14-15,26H,10-13,16-18H2,1H3,(H,38,39)/t26-/m0/s1
InChIKey
YNBJTYUXPHTSFF-SANMLTNESA-N
Cross-matching ID
PubChem CID
24760693
CAS Number
1003878-16-7
TTD ID
D04LWT

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Urotensin II receptor (UTS2R) TTW5UDX UR2R_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
Urotensin II receptor (UTS2R) DTT UTS2R 2.85E-02 -0.25 -0.57
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression Atlas of This Drug

References

1 ClinicalTrials.gov (NCT01424280) Single Dose Study of GSK1440115 in Patients With Asthma. U.S. National Institutes of Health.
2 Effects of Urotensin II Receptor Antagonist, GSK1440115, in Asthma. Front Pharmacol. 2013; 4: 54.