Details of the Drug

General Information of Drug (ID: DMLG426)

Drug Name

FR-208419

Synonyms

IDDB16886

Indication

Disease Entry	ICD 11	Status	REF
Dyspepsia	MD92	Terminated	[1]
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Drug Type

Small molecular drug

Structure

3D MOL

2D MOL

#Ro5 Violations (Lipinski): 0

Molecular Weight (mw)

474.6

Logarithm of the Partition Coefficient (xlogp)

4.8

Rotatable Bond Count (rotbonds)

6

Hydrogen Bond Donor Count (hbonddonor)

2

Hydrogen Bond Acceptor Count (hbondacc)

4

Chemical Identifiers

Formula: C28H34N4O3
IUPAC Name: 1-[(3R)-1-(2-cyclohexyl-2-oxoethyl)-5-ethyl-9-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]-3-(3-methylphenyl)urea
Canonical SMILES: CCC1=N[C@H](C(=O)N(C2=C(C=CC=C12)C)CC(=O)C3CCCCC3)NC(=O)NC4=CC=CC(=C4)C
InChI: InChI=1S/C28H34N4O3/c1-4-23-22-15-9-11-19(3)25(22)32(17-24(33)20-12-6-5-7-13-20)27(34)26(30-23)31-28(35)29-21-14-8-10-18(2)16-21/h8-11,14-16,20,26H,4-7,12-13,17H2,1-3H3,(H2,29,31,35)/t26-/m0/s1
InChIKey: HEJSSPHGFQDYCH-SANMLTNESA-N

Cross-matching ID

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Cholecystokinin receptor type A (CCKAR)	TTCG0AL	CCKAR_HUMAN	Modulator	[2]
Gastrin/cholecystokinin type B receptor (CCKBR)	TTVFO0U	GASR_HUMAN	Modulator	[2]

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Molecular Interaction Atlas (MIA)

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Molecular Expression Atlas of This Drug

The Studied Disease

Dyspepsia

ICD Disease Classification

MD92

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	Trusted, scientifically sound profiles of drug programs, clinical trials, safety reports, and company deals, written by scientists. Springer. 2015. Adis Insight (drug id 800010485)
2	Dual CCK-A and CCK-B receptor antagonists (II). Preparation and structure activity relationships of 5-alkyl-9-methyl-1,4-benzodiazepines and discovery of FR208419. Chem Pharm Bull (Tokyo). 2000 Jan;48(1):1-15.