Details of the Drug

General Information of Drug (ID: DMA7FX1)

Drug Name

GR-199114X

Synonyms

GR-199114X; CHEMBL320141; SCHEMBL14520869

Indication

Disease Entry	ICD 11	Status	REF
Stomach ulcer	DA60.Z	Terminated	[1]
------------------------------------------------------------------------------------

Drug Type

Small molecular drug

Structure

3D MOL

2D MOL

#Ro5 Violations (Lipinski): 1

Molecular Weight (mw)

521.6

Logarithm of the Partition Coefficient (xlogp)

3.3

Rotatable Bond Count (rotbonds)

5

Hydrogen Bond Donor Count (hbonddonor)

2

Hydrogen Bond Acceptor Count (hbondacc)

5

Chemical Identifiers

Formula: C28H32FN5O4
IUPAC Name: 1-[(3S)-5-cyclohexyl-2,4-dioxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)-1,5-benzodiazepin-3-yl]-3-(4-fluorophenyl)urea
Canonical SMILES: C1CCC(CC1)N2C3=CC=CC=C3N(C(=O)[C@@H](C2=O)NC(=O)NC4=CC=C(C=C4)F)CC(=O)N5CCCC5
InChI: InChI=1S/C28H32FN5O4/c29-19-12-14-20(15-13-19)30-28(38)31-25-26(36)33(18-24(35)32-16-6-7-17-32)22-10-4-5-11-23(22)34(27(25)37)21-8-2-1-3-9-21/h4-5,10-15,21,25H,1-3,6-9,16-18H2,(H2,30,31,38)/t25-/m0/s1
InChIKey: URMOKEJAUAGZGV-VWLOTQADSA-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	Modulator	[2]

------------------------------------------------------------------------------------

Molecular Interaction Atlas (MIA)

Jump to Detail Molecular Interaction Atlas of This Drug

Molecular Expression Atlas of This Drug

The Studied Disease

Stomach ulcer

ICD Disease Classification

DA60.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)

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 800009210)
2	Trusted, scientifically sound profiles of drug programs, clinical trials, safety reports, and company deals, written by scientists. Springer. 2015. Adis Insight (drug id 800009210)