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]
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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]

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Molecular Interaction Atlas (MIA)

MIA Detail

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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)

MEA Detail

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.