Details of the Drug

General Information of Drug (ID: DMT14A7)

Drug Name

DAU-5750

Synonyms

Dau-5750; Dau 5750; AC1Q6M3K; AC1L4RM2; (1r,5s)-8-methyl-8-azabicyclo[3.2.1]oct-3-yl(3s)-3-methyl-2-oxo-1,2,3,4-tetrahydroquinoline-3-carboxylate; 164575-86-4; [(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] (3S)-3-methyl-2-oxo-1,4-dihydroquinoline-3-carboxylate; 3-Quinolinecarboxylic acid, 1,2,3,4-tetrahydro-3-methyl-2-oxo-, 8-methyl-8-azabicyclo(3.2.1)oct-3-yl ester, (3(S)-endo)-

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)

328.4

Logarithm of the Partition Coefficient (xlogp)

2.8

Rotatable Bond Count (rotbonds)

3

Hydrogen Bond Donor Count (hbonddonor)

1

Hydrogen Bond Acceptor Count (hbondacc)

4

Chemical Identifiers

Formula: C19H24N2O3
IUPAC Name: [(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] (3S)-3-methyl-2-oxo-1,4-dihydroquinoline-3-carboxylate
Canonical SMILES: C[C@@]1(CC2=CC=CC=C2NC1=O)C(=O)OC3C[C@H]4CC[C@@H](C3)N4C
InChI: InChI=1S/C19H24N2O3/c1-19(11-12-5-3-4-6-16(12)20-17(19)22)18(23)24-15-9-13-7-8-14(10-15)21(13)2/h3-6,13-15H,7-11H2,1-2H3,(H,20,22)/t13-,14+,15?,19-/m0/s1
InChIKey: HQZQXIVKGOJOLP-FKGKKHCZSA-N

Cross-matching ID

PubChem CID: 190973
CAS Number: 164575-86-4
TTD ID: D05EEV

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	Modulator	[1]
Muscarinic acetylcholine receptor M3 (CHRM3)	TTQ13Z5	ACM3_HUMAN	Modulator	[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

Molecular Expression Atlas (MEA)

MEA Detail

Jump to Detail Molecular Expression Atlas of This Drug

References

1	Synthesis, absolute configuration, conformational analysis and binding affinity properties of enantiomeric forms of DAU 5750, a novel M1-M3 muscari... Bioorg Med Chem. 1994 Dec;2(12):1375-83.