Details of the Drug

General Information of Drug (ID: DMT13EW)

Drug Name

AMINOBENZTROPINE

Synonyms

Aminobenztropine; CHEMBL330957; 88097-86-3; 3-(2'-Aminobenzhydryloxy)tropane; ABHT; Aminobenztropine, solid; Spectrum_000273; SpecPlus_000797; Spectrum5_001758; Spectrum4_001211; Spectrum3_000745; AC1L1D0L; AC1Q57ZN; Lopac0_000126; KBioGR_001642; BSPBio_002330; KBioSS_000753; MLS000859976; SPECTRUM2300334; DivK1c_006893; SCHEMBL1231000; 2-[(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)oxy-phenylmethyl]aniline; KBio3_001550; KBio2_003321; KBio1_001837; KBio2_005889; KBio2_000753; CTK5F9344; CHEBI:125384; HMS3260I14; HMS3374M03; HMS2232P19

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)

322.4

Logarithm of the Partition Coefficient (xlogp)

3.8

Rotatable Bond Count (rotbonds)

4

Hydrogen Bond Donor Count (hbonddonor)

1

Hydrogen Bond Acceptor Count (hbondacc)

3

Chemical Identifiers

Formula: C21H26N2O
IUPAC Name: 2-[(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)oxy-phenylmethyl]aniline
Canonical SMILES: CN1C2CCC1CC(C2)OC(C3=CC=CC=C3)C4=CC=CC=C4N
InChI: InChI=1S/C21H26N2O/c1-23-16-11-12-17(23)14-18(13-16)24-21(15-7-3-2-4-8-15)19-9-5-6-10-20(19)22/h2-10,16-18,21H,11-14,22H2,1H3
InChIKey: KZFDKINRISJFCO-UHFFFAOYSA-N

Cross-matching ID

PubChem CID: 2143
ChEBI ID: CHEBI:125384
CAS Number: 88097-86-3
TTD ID: D03WGD

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]

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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

Molecular Expression Atlas (MEA)

MEA Detail

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References

1	3'-Chloro-3 alpha-(diphenylmethoxy)tropane but not 4'-chloro-3 alpha-(diphenylmethoxy)tropane produces a cocaine-like behavioral profile. J Med Chem. 1997 Mar 14;40(6):851-7.