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]

Drug Type

Small molecular drug

Structure

3D MOL

2D MOL

#Ro5 Violations (Lipinski): 0

Molecular Weight (mw)

322.4

Topological Polar Surface Area (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

Jump to Detail Molecular Interaction Atlas of This Drug

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

Jump to Detail Molecular Expression Atlas of This Drug

References

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3	Drugs@FDA. U.S. Food and Drug Administration. U.S. Department of Health & Human Services. 2015
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5	Accidental acute clidinium toxicity. Emerg Med J. 2009 Jun;26(6):460.
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11	Capillary gas chromatography of trihexyphenidyl, procyclidine and cycrimine in biological fluids. J Chromatogr. 1989 Sep 29;494:135-42.
12	Differential involvement of the norepinephrine, serotonin and dopamine reuptake transporter proteins in cocaine-induced taste aversion. Pharmacol Biochem Behav. 2009 Jul;93(1):75-81.
13	Dasotraline for the Treatment of Attention-Deficit/Hyperactivity Disorder: A Randomized, Double-Blind, Placebo-Controlled, Proof-of-Concept Trial in Adults. Neuropsychopharmacology. 2015 Nov;40(12):2745-52.
14	Imaging the effects of methylphenidate on brain dopamine: new model on its therapeutic actions for attention-deficit/hyperactivity disorder. Biol Psychiatry. 2005 Jun 1;57(11):1410-5.
15	Drugs@FDA. U.S. Food and Drug Administration. U.S. Department of Health & Human Services.
16	Interaction of the anorectic medication, phendimetrazine, and its metabolites with monoamine transporters in rat brain. Eur J Pharmacol. 2002 Jun 28;447(1):51-7.
17	Synthesis and pharmacology of site-specific cocaine abuse treatment agents: restricted rotation analogues of methylphenidate. J Med Chem. 2007 May 31;50(11):2718-31.
18	Rapid detection of Parkinson's disease by SPECT with altropane: a selective ligand for dopamine transporters. Synapse. 1998 Jun;29(2):128-41.
19	Anti-obesity drugs. Expert Opin Pharmacother. 2008 Jun;9(8):1339-50.
20	URL: http://www.guidetopharmacology.org Nucleic Acids Res. 2015 Oct 12. pii: gkv1037. The IUPHAR/BPS Guide to PHARMACOLOGY in 2016: towards curated quantitative interactions between 1300 protein targets and 6000 ligands. (Target id: 927).