Details of the Drug

General Information of Drug (ID: DMQJD4P)

Drug Name

D-166A

Synonyms

D-166A; CHEMBL260151

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)

426.6

Logarithm of the Partition Coefficient (xlogp)

5.4

Rotatable Bond Count (rotbonds)

7

Hydrogen Bond Donor Count (hbonddonor)

1

Hydrogen Bond Acceptor Count (hbondacc)

3

Chemical Identifiers

Formula: C29H34N2O
IUPAC Name: (2R)-1-[(5S,8S)-8-benzhydryl-1,4-diazabicyclo[3.3.1]nonan-4-yl]-3-phenylpropan-2-ol
Canonical SMILES: C1C[C@H](N2CCN([C@@H]1C2)C[C@@H](CC3=CC=CC=C3)O)C(C4=CC=CC=C4)C5=CC=CC=C5
InChI: InChI=1S/C29H34N2O/c32-27(20-23-10-4-1-5-11-23)22-30-18-19-31-21-26(30)16-17-28(31)29(24-12-6-2-7-13-24)25-14-8-3-9-15-25/h1-15,26-29,32H,16-22H2/t26-,27+,28-/m0/s1
InChIKey: WRZZCPUVRXRVCC-IARZGTGTSA-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.