Details of the Drug

General Information of Drug (ID: DMJPR8M)

Drug Name

PMID25037917C58

Synonyms

GTPL8520; BDBM50052641

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): 0

Molecular Weight (mw)

404.9

Logarithm of the Partition Coefficient (xlogp)

4.5

Rotatable Bond Count (rotbonds)

3

Hydrogen Bond Donor Count (hbonddonor)

0

Hydrogen Bond Acceptor Count (hbondacc)

4

Chemical Identifiers

Formula: C23H21ClN4O
IUPAC Name: [4-(3-chlorophenyl)phenyl]-(3-pyrimidin-2-yl-3,8-diazabicyclo[3.2.1]octan-8-yl)methanone
Canonical SMILES: C1CC2CN(CC1N2C(=O)C3=CC=C(C=C3)C4=CC(=CC=C4)Cl)C5=NC=CC=N5
InChI: InChI=1S/C23H21ClN4O/c24-19-4-1-3-18(13-19)16-5-7-17(8-6-16)22(29)28-20-9-10-21(28)15-27(14-20)23-25-11-2-12-26-23/h1-8,11-13,20-21H,9-10,14-15H2
InChIKey: FNHAFYQTHUKPIU-UHFFFAOYSA-N

Cross-matching ID

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Dopamine transporter (DAT)	TTVBI8W	SC6A3_HUMAN	Inhibitor	[1]
Sodium-dependent proline transporter (SLC6A7)	TT9LGO5	SC6A7_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
Dopamine transporter (DAT)	DTT	SLC6A3	1.08E-03	-3.08	-1.99

Molecular Expression Atlas (MEA)

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References

1	Novel inhibitors of the high-affinity L-proline transporter as potential therapeutic agents for the treatment of cognitive disorders. Bioorg Med Chem Lett. 2014 Aug 15;24(16):3886-90.