Details of the Drug

General Information of Drug (ID: DMRNJPY)

Drug Name

GSK835726

Synonyms

Galnon trifluoroacetate salt; Galnon trifluoroacetate salt, > 7-((9-Fluorenylmethoxycarbonyl)cyclohexylalanyllysyl) amino-4-methylcoumarin trifluoroacetate salt

Indication

Disease Entry	ICD 11	Status	REF
Allergic rhinitis	CA08.0	Discontinued in Phase 2	[1]

Drug Type

Small molecular drug

Structure

3D MOL

2D MOL

#Ro5 Violations (Lipinski):
3

Molecular Weight

792.8

Logarithm of the Partition Coefficient

Not Available

Rotatable Bond Count

14

Hydrogen Bond Donor Count

5

Hydrogen Bond Acceptor Count

12

Chemical Identifiers

Formula: C42H47F3N4O8
IUPAC Name: 9H-fluoren-9-ylmethyl N-[(2S)-1-[[(2S)-6-amino-1-[(4-methyl-2-oxochromen-7-yl)amino]-1-oxohexan-2-yl]amino]-3-cyclohexyl-1-oxopropan-2-yl]carbamate;2,2,2-trifluoroacetic acid
Canonical SMILES: CC1=CC(=O)OC2=C1C=CC(=C2)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC3CCCCC3)NC(=O)OCC4C5=CC=CC=C5C6=CC=CC=C46.C(=O)(C(F)(F)F)O
InChI: InChI=1S/C40H46N4O6.C2HF3O2/c1-25-21-37(45)50-36-23-27(18-19-28(25)36)42-38(46)34(17-9-10-20-41)43-39(47)35(22-26-11-3-2-4-12-26)44-40(48)49-24-33-31-15-7-5-13-29(31)30-14-6-8-16-32(30)33;3-2(4,5)1(6)7/h5-8,13-16,18-19,21,23,26,33-35H,2-4,9-12,17,20,22,24,41H2,1H3,(H,42,46)(H,43,47)(H,44,48);(H,6,7)/t34-,35-;/m0./s1
InChIKey: NLKOPSMADZXEPE-WDAFUDAASA-N

Cross-matching ID

PubChem CID: 16219413
TTD ID: D04IFU

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Histamine H1 receptor (H1R)	TTTIBOJ	HRH1_HUMAN	Antagonist	[2]
Histamine H3 receptor (H3R)	TT9JNIC	HRH3_HUMAN	Antagonist	[2]

Molecular Interaction Atlas (MIA)

MIA Detail

Jump to Detail Molecular Interaction Atlas of This Drug

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)

MEA Detail

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 800028154)
2	Clinical pipeline report, company report or official report of GlaxoSmithKline (2009).