Details of the Drug

General Information of Drug (ID: DM6T8YM)

Drug Name

Benzoic acid 8-aza-bicyclo[3.2.1]oct-6-yl ester

Synonyms

CHEMBL84113; Benzoic acid 8-aza-bicyclo[3.2.1]oct-6-yl ester

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)

231.29

Logarithm of the Partition Coefficient (xlogp)

2.5

Rotatable Bond Count (rotbonds)

3

Hydrogen Bond Donor Count (hbonddonor)

1

Hydrogen Bond Acceptor Count (hbondacc)

3

Chemical Identifiers

Formula: C14H17NO2
IUPAC Name: 8-azabicyclo[3.2.1]octan-6-yl benzoate
Canonical SMILES: C1CC2CC(C(C1)N2)OC(=O)C3=CC=CC=C3
InChI: InChI=1S/C14H17NO2/c16-14(10-5-2-1-3-6-10)17-13-9-11-7-4-8-12(13)15-11/h1-3,5-6,11-13,15H,4,7-9H2
InChIKey: AKLGENRCHBXEKW-UHFFFAOYSA-N

Cross-matching ID

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Muscarinic acetylcholine receptor M1 (CHRM1)	TTZ9SOR	ACM1_HUMAN	Inhibitor	[1]
Muscarinic acetylcholine receptor M2 (CHRM2)	TTYEG6Q	ACM2_HUMAN	Inhibitor	[1]
Muscarinic acetylcholine receptor M3 (CHRM3)	TTQ13Z5	ACM3_HUMAN	Inhibitor	[1]
Muscarinic acetylcholine receptor M4 (CHRM4)	TTQ3JTF	ACM4_HUMAN	Inhibitor	[1]
Muscarinic acetylcholine receptor M5 (CHRM5)	TTH18TF	ACM5_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
Muscarinic acetylcholine receptor M1 (CHRM1)	DTT	CHRM1	5.59E-01	0.19	0.41
Muscarinic acetylcholine receptor M2 (CHRM2)	DTT	CHRM2	5.59E-01	0.19	0.41

Molecular Expression Atlas (MEA)

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References

1	6beta-Acyloxy(nor)tropanes: affinities for antagonist/agonist binding sites on transfected and native muscarinic receptors. J Med Chem. 2000 Jun 29;43(13):2514-22.