Details of the Drug

General Information of Drug (ID: DM5GLJ2)

Drug Name

D-257C

Synonyms

D-257C; CHEMBL408950

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)

430.6

Logarithm of the Partition Coefficient (xlogp)

5.1

Rotatable Bond Count (rotbonds)

6

Hydrogen Bond Donor Count (hbonddonor)

1

Hydrogen Bond Acceptor Count (hbondacc)

4

Chemical Identifiers

Formula: C28H31FN2O
IUPAC Name: (1R)-2-[(5S,8S)-8-benzhydryl-1,4-diazabicyclo[3.3.1]nonan-4-yl]-1-(4-fluorophenyl)ethanol
Canonical SMILES: C1C[C@H](N2CCN([C@@H]1C2)C[C@@H](C3=CC=C(C=C3)F)O)C(C4=CC=CC=C4)C5=CC=CC=C5
InChI: InChI=1S/C28H31FN2O/c29-24-13-11-21(12-14-24)27(32)20-30-17-18-31-19-25(30)15-16-26(31)28(22-7-3-1-4-8-22)23-9-5-2-6-10-23/h1-14,25-28,32H,15-20H2/t25-,26-,27-/m0/s1
InChIKey: FESQDZTUIIZPPV-QKDODKLFSA-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]
Norepinephrine transporter (NET)	TTAWNKZ	SC6A2_HUMAN	Inhibitor	[1]
Serotonin transporter (SERT)	TT3ROYC	SC6A4_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
Serotonin transporter (SERT)	DTT	SLC6A4	8.76E-01	7.18E-05	6.19E-04

Molecular Expression Atlas (MEA)

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References

1	Further structural optimization of cis-(6-benzhydryl-piperidin-3-yl)-benzylamine and 1,4-diazabicyclo[3.3.1]nonane derivatives by introducing an ex... Bioorg Med Chem. 2008 Mar 15;16(6):2769-78.