Details of the Drug

General Information of Drug (ID: DMO3ITF)

Drug Name

GASTRAZOLE

Synonyms

JB-95008; 5-[N-[5-[N-(Cycloheptylmethyl)carbamoyl]-1H-benzimidazol-6-ylcarbonyl]-2-fluoro-L-phenylalanylamino]isophthalic acid

Indication

Disease Entry	ICD 11	Status	REF
Duodenal ulcer	DA63	Phase 3	[1]
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Drug Type

Small molecular drug

Structure

3D MOL is unavailable

2D MOL

#Ro5 Violations (Lipinski):
1

Molecular Weight

687.6

Logarithm of the Partition Coefficient

Not Available

Rotatable Bond Count

9

Hydrogen Bond Donor Count

4

Hydrogen Bond Acceptor Count

9

Chemical Identifiers

Formula: C34H32FN5Na2O7
IUPAC Name: disodium;5-[[(2S)-2-[[6-(cycloheptylmethylcarbamoyl)-1H-benzimidazole-5-carbonyl]amino]-3-(2-fluorophenyl)propanoyl]amino]benzene-1,3-dicarboxylate
Canonical SMILES: C1CCCC(CC1)CNC(=O)C2=CC3=C(C=C2C(=O)N[C@@H](CC4=CC=CC=C4F)C(=O)NC5=CC(=CC(=C5)C(=O)[O-])C(=O)[O-])N=CN3.[Na+].[Na+]
InChI: InChI=1S/C34H34FN5O7.2Na/c35-26-10-6-5-9-20(26)14-29(32(43)39-23-12-21(33(44)45)11-22(13-23)34(46)47)40-31(42)25-16-28-27(37-18-38-28)15-24(25)30(41)36-17-19-7-3-1-2-4-8-19;;/h5-6,9-13,15-16,18-19,29H,1-4,7-8,14,17H2,(H,36,41)(H,37,38)(H,39,43)(H,40,42)(H,44,45)(H,46,47);;/q;2*+1/p-2/t29-;;/m0../s1
InChIKey: VHAXHRARUCKASM-UJXPALLWSA-L

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

Duodenal ulcer

ICD Disease Classification

DA63

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	Gastrazole (JB95008), a novel CCK2/gastrin receptor antagonist, in the treatment of advanced pancreatic cancer: results from two randomised controlled trials. Br J Cancer. 2006 Apr 24;94(8):1107-15.
2	Gastrazole (JB95008), a novel CCK2/gastrin receptor antagonist, in the treatment of advanced pancreatic cancer: results from two randomised controlled trials. Br J Cancer. 2006 April 24; 94(8): 1107-1115.