Details of the Drug

General Information of Drug (ID: DMB3E7H)

Drug Name

N-(4-Dimethylamino-but-2-ynyl)-N-methyl-acetamide

Synonyms

CHEMBL75358; 18327-42-9; Acetamide, N-[4-(dimethylamino)-2-butyn-1-yl]-N-methyl-; AC1Q5IBV; AC1L2EPN; N-(4-Dimethylamino-but-2-ynyl)-N-methyl-acetamide; SCHEMBL11727547; CTK0A6148; DTXSID20274645; BDBM50009291; AKOS030565254; N-Methyl-N-[4-dimethylamino-2-butynyl]acetamide; N-[4-(dimethylamino)but-2-ynyl]-N-methylacetamide; n-[4-(dimethylamino)but-2-yn-1-yl]-n-methylacetamide; Acetamide, N-[4-(dimethylamino)-2-butynyl]-N-methyl-

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)

168.24

Logarithm of the Partition Coefficient (xlogp)

-0.2

Rotatable Bond Count (rotbonds)

2

Hydrogen Bond Donor Count (hbonddonor)

0

Hydrogen Bond Acceptor Count (hbondacc)

2

Chemical Identifiers

Formula: C9H16N2O
IUPAC Name: N-[4-(dimethylamino)but-2-ynyl]-N-methylacetamide
Canonical SMILES: CC(=O)N(C)CC#CCN(C)C
InChI: InChI=1S/C9H16N2O/c1-9(12)11(4)8-6-5-7-10(2)3/h7-8H2,1-4H3
InChIKey: FPUURHVXHFAVKC-UHFFFAOYSA-N

Cross-matching ID

PubChem CID: 19718
CAS Number: 18327-42-9
TTD ID: D0C9VH

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)

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
Muscarinic acetylcholine receptor M2 (CHRM2)	DTT	CHRM2	5.59E-01	0.19	0.41

Molecular Expression Atlas (MEA)

MEA Detail

Jump to Detail Molecular Expression Atlas of This Drug

References

1	Cholinergic agents: aldehyde, ketone, and oxime analogues of the muscarinic agonist UH5, Bioorg. Med. Chem. Lett. 2(8):803-808 (1992).