Details of the Drug

General Information of Drug (ID: DMQDP23)

Drug Name

FR-175985

Synonyms

CHEMBL49085; FR-175985; BDBM50290398; L014760

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): 1

Molecular Weight (mw)

567.7

Logarithm of the Partition Coefficient (xlogp)

4.9

Rotatable Bond Count (rotbonds)

5

Hydrogen Bond Donor Count (hbonddonor)

2

Hydrogen Bond Acceptor Count (hbondacc)

5

Chemical Identifiers

Formula: C33H34FN5O3
IUPAC Name: 1-[1-[2-(3-azabicyclo[3.2.2]nonan-3-yl)-2-oxoethyl]-5-(2-fluorophenyl)-2-oxo-3H-1,4-benzodiazepin-3-yl]-3-(3-methylphenyl)urea
Canonical SMILES: CC1=CC(=CC=C1)NC(=O)NC2C(=O)N(C3=CC=CC=C3C(=N2)C4=CC=CC=C4F)CC(=O)N5CC6CCC(C5)CC6
InChI: InChI=1S/C33H34FN5O3/c1-21-7-6-8-24(17-21)35-33(42)37-31-32(41)39(20-29(40)38-18-22-13-14-23(19-38)16-15-22)28-12-5-3-10-26(28)30(36-31)25-9-2-4-11-27(25)34/h2-12,17,22-23,31H,13-16,18-20H2,1H3,(H2,35,37,42)
InChIKey: GWKWFUNKYXSZQP-UHFFFAOYSA-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	Inhibitor	[1]

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Molecular Interaction Atlas (MIA)

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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
Cholecystokinin receptor type A (CCKAR)	DTT	CCKAR	9.99E-01	-0.03	-0.2

Molecular Expression Atlas (MEA)

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References

1	Dual CCK-A and -B receptor antagonists (I) C9-methyl-1,4-benzodiazepines, Bioorg. Med. Chem. Lett. 7(2):169-174 (1997).