Details of the Drug

General Information of Drug (ID: DMYZ72J)

Drug Name

CGP-57698

Synonyms

168082-74-4

Indication

Disease Entry	ICD 11	Status	REF
Discovery agent	N.A.	Investigative	[1]
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Drug Type

Small molecular drug

Structure

3D MOL

2D MOL

#Ro5 Violations (Lipinski): 0

Molecular Weight (mw)

424.5

Logarithm of the Partition Coefficient (xlogp)

4

Rotatable Bond Count (rotbonds)

9

Hydrogen Bond Donor Count (hbonddonor)

2

Hydrogen Bond Acceptor Count (hbondacc)

6

Chemical Identifiers

Formula: C24H25FN2O4
IUPAC Name: 2,2-diethyl-4-[3-[(7-fluoroquinolin-2-yl)methoxy]anilino]-4-oxobutanoic acid
Canonical SMILES: CCC(CC)(CC(=O)NC1=CC(=CC=C1)OCC2=NC3=C(C=CC(=C3)F)C=C2)C(=O)O
InChI: InChI=1S/C24H25FN2O4/c1-3-24(4-2,23(29)30)14-22(28)27-18-6-5-7-20(13-18)31-15-19-11-9-16-8-10-17(25)12-21(16)26-19/h5-13H,3-4,14-15H2,1-2H3,(H,27,28)(H,29,30)
InChIKey: BFNAFTJCDGWFMQ-UHFFFAOYSA-N

Cross-matching ID

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	[1]
Leukotriene CysLT2 receptor (CYSLTR2)	TT0PZR5	CLTR2_HUMAN	Modulator	[1]

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Drug Off-Target (DOT)

DOT Name	DOT ID	UniProt ID	Interaction	REF
Cysteinyl leukotriene receptor 1 (CYSLTR1)	OT904HBN	CLTR1_HUMAN	Protein Interaction/Cellular Processes	[1]

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Molecular Interaction Atlas (MIA)

Jump to Detail Molecular Interaction Atlas of This Drug

Molecular Expression Atlas of This Drug

The Studied Disease

Discovery agent

ICD Disease Classification

N.A.

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)

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References

1	A kinetic binding study to evaluate the pharmacological profile of a specific leukotriene C(4) binding site not coupled to contraction in human lun... Mol Pharmacol. 2000 Jun;57(6):1182-9.