Details of the Drug

General Information of Drug (ID: DMSXOPE)

Drug Name

JNJ-26070109

Synonyms

CCK2 receptor antagonists, (oral, cancer); CCK2 receptor antagonists, (oral, cancer),Johnson & Johnson Pharmaceutical Research & Development

Indication

Disease Entry	ICD 11	Status	REF
Gastroesophageal reflux disease	DA22.Z	Preclinical	[1]
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Drug Type

Small molecular drug

Structure

3D MOL

2D MOL

#Ro5 Violations (Lipinski): 1

Molecular Weight (mw)

547.4

Logarithm of the Partition Coefficient (xlogp)

4.3

Rotatable Bond Count (rotbonds)

6

Hydrogen Bond Donor Count (hbonddonor)

2

Hydrogen Bond Acceptor Count (hbondacc)

8

Chemical Identifiers

Formula: C23H17BrF2N4O3S
IUPAC Name: 4-bromo-N-[(1R)-1-(2,4-difluorophenyl)ethyl]-2-(quinoxalin-5-ylsulfonylamino)benzamide
Canonical SMILES: C[C@H](C1=C(C=C(C=C1)F)F)NC(=O)C2=C(C=C(C=C2)Br)NS(=O)(=O)C3=CC=CC4=NC=CN=C43
InChI: InChI=1S/C23H17BrF2N4O3S/c1-13(16-8-6-15(25)12-18(16)26)29-23(31)17-7-5-14(24)11-20(17)30-34(32,33)21-4-2-3-19-22(21)28-10-9-27-19/h2-13,30H,1H3,(H,29,31)/t13-/m1/s1
InChIKey: TZKCPFFVWLRNRZ-CYBMUJFWSA-N

Cross-matching ID

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Gastrin/cholecystokinin type B receptor (CCKBR)	TTVFO0U	GASR_HUMAN	Antagonist	[2]

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Molecular Interaction Atlas (MIA)

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Molecular Expression Atlas of This Drug

The Studied Disease

Gastroesophageal reflux disease

ICD Disease Classification

DA22.Z

Molecule Name	Molecule Type	Gene Name	p-value	Fold-Change	Z-score
Gastrin/cholecystokinin type B receptor (CCKBR)	DTT	CCKBR	6.53E-01	1.00E-03	4.05E-03

Molecular Expression Atlas (MEA)

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References

1	URL: http://www.guidetopharmacology.org Nucleic Acids Res. 2015 Oct 12. pii: gkv1037. The IUPHAR/BPS Guide to PHARMACOLOGY in 2016: towards curated quantitative interactions between 1300 protein targets and 6000 ligands. (Ligand id: 6665).
2	The cholecystokinin CCK2 receptor antagonist, JNJ-26070109, inhibits gastric acid secretion and prevents omeprazole-induced acid rebound in the rat. Br J Pharmacol. 2012 Jul;166(5):1684-93.