Details of the Drug

General Information of Drug (ID: DMEC6RD)

Drug Name

GSK1004723

Synonyms

CHEMBL1767168; SCHEMBL2819051

Indication

Disease Entry	ICD 11	Status	REF
Allergic rhinitis	CA08.0	Discontinued in Phase 1	[1]
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Drug Type

Small molecular drug

Structure

3D MOL

2D MOL

#Ro5 Violations (Lipinski): 3

Molecular Weight (mw)

641.3

Logarithm of the Partition Coefficient (xlogp)

8.3

Rotatable Bond Count (rotbonds)

14

Hydrogen Bond Donor Count (hbonddonor)

0

Hydrogen Bond Acceptor Count (hbondacc)

5

Chemical Identifiers

Formula: C39H49ClN4O2
IUPAC Name: 2-[[(2R)-1-[4-[4-[3-(azepan-1-yl)propoxy]phenyl]butyl]pyrrolidin-2-yl]methyl]-4-[(4-chlorophenyl)methyl]phthalazin-1-one
Canonical SMILES: C1CCCN(CC1)CCCOC2=CC=C(C=C2)CCCCN3CCC[C@@H]3CN4C(=O)C5=CC=CC=C5C(=N4)CC6=CC=C(C=C6)Cl
InChI: InChI=1S/C39H49ClN4O2/c40-33-19-15-32(16-20-33)29-38-36-13-3-4-14-37(36)39(45)44(41-38)30-34-12-9-27-43(34)26-8-5-11-31-17-21-35(22-18-31)46-28-10-25-42-23-6-1-2-7-24-42/h3-4,13-22,34H,1-2,5-12,23-30H2/t34-/m1/s1
InChIKey: YANGEESWIGIKOP-UUWRZZSWSA-N

Cross-matching ID

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

Molecular Interaction Atlas (MIA)

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Molecular Expression Atlas of This Drug

The Studied Disease

Allergic rhinitis

ICD Disease Classification

CA08.0

Molecule Name	Molecule Type	Gene Name	p-value	Fold-Change	Z-score
Histamine H1 receptor (H1R)	DTT	HRH1	6.74E-01	0.13	0.43

Molecular Expression Atlas (MEA)

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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 800028155)
2	Clinical pipeline report, company report or official report of GlaxoSmithKline (2009).