Details of the Drug

General Information of Drug (ID: DMBUZWQ)

Drug Name

3alpha-(bis-chloro-phenylmethoxy)tropane

Synonyms

CHEMBL119664; CHEMBL541825; SCHEMBL1152029; BDBM50039177; 3-[Bis(4-chlorophenyl)methoxy]tropane; 3-[Bis-(4-chloro-phenyl)-methoxy]-8-methyl-8-aza-bicyclo[3.2.1]octane

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)

376.3

Logarithm of the Partition Coefficient (xlogp)

5.7

Rotatable Bond Count (rotbonds)

4

Hydrogen Bond Donor Count (hbonddonor)

0

Hydrogen Bond Acceptor Count (hbondacc)

2

Chemical Identifiers

Formula: C21H23Cl2NO
IUPAC Name: 3-[bis(4-chlorophenyl)methoxy]-8-methyl-8-azabicyclo[3.2.1]octane
Canonical SMILES: CN1C2CCC1CC(C2)OC(C3=CC=C(C=C3)Cl)C4=CC=C(C=C4)Cl
InChI: InChI=1S/C21H23Cl2NO/c1-24-18-10-11-19(24)13-20(12-18)25-21(14-2-6-16(22)7-3-14)15-4-8-17(23)9-5-15/h2-9,18-21H,10-13H2,1H3
InChIKey: DAAKBMHWKLVSKY-UHFFFAOYSA-N

Cross-matching ID

PubChem CID: 10068100
TTD ID: D0F0BS

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]
Muscarinic acetylcholine receptor M1 (CHRM1)	TTZ9SOR	ACM1_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)

MIA Detail

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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
Muscarinic acetylcholine receptor M1 (CHRM1)	DTT	CHRM1	5.59E-01	0.19	0.41
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)

MEA Detail

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References

1	Structure-activity relationship studies on a novel series of (S)-2beta-substituted 3alpha-[bis(4-fluoro- or 4-chlorophenyl)methoxy]tropane analogue... J Med Chem. 2006 Oct 19;49(21):6391-9.