Details of the Drug

General Information of Drug (ID: DM0VBUL)

Drug Name

Aprophen

Synonyms

Aprofene; Aprophen; Aprofen; Aprophenum; Aprofene [INN]; 3563-01-7; 2-Diethylaminoethyl 2,2-diphenylpropionate; Aprofenum [INN-Latin]; Aprofeno [INN-Spanish]; UNII-PL791XXJ7B; PL791XXJ7B; CHEMBL26505; 2-(Diethylamino)ethyl 2,2-diphenylpropanoate; 2,2-Diphenylpropionic acid 2-diethylaminoethyl ester; BRN 2509326; NCGC00160676-01; Propionic acid, 2,2-diphenyl-, 2-(diethylamino)ethyl ester; DSSTox_CID_26294; DSSTox_RID_81519; DSSTox_GSID_46294; alpha,alpha-Diphenylpropionic acid beta-diethylaminoethyl 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)

325.4

Logarithm of the Partition Coefficient (xlogp)

3.8

Rotatable Bond Count (rotbonds)

9

Hydrogen Bond Donor Count (hbonddonor)

0

Hydrogen Bond Acceptor Count (hbondacc)

3

Chemical Identifiers

Formula: C21H27NO2
IUPAC Name: 2-(diethylamino)ethyl 2,2-diphenylpropanoate
Canonical SMILES: CCN(CC)CCOC(=O)C(C)(C1=CC=CC=C1)C2=CC=CC=C2
InChI: InChI=1S/C21H27NO2/c1-4-22(5-2)16-17-24-20(23)21(3,18-12-8-6-9-13-18)19-14-10-7-11-15-19/h6-15H,4-5,16-17H2,1-3H3
InChIKey: DIDYGLSKVUKRRP-UHFFFAOYSA-N

Cross-matching ID

PubChem CID: 71128
CAS Number: 3563-01-7
TTD ID: D0P1FJ

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Muscarinic acetylcholine receptor M5 (CHRM5)	TTH18TF	ACM5_HUMAN	Antagonist	[1]

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Drug Off-Target (DOT)

DOT Name	DOT ID	UniProt ID	Interaction	REF
Potassium voltage-gated channel subfamily H member 2 (KCNH2)	OTZX881H	KCNH2_HUMAN	Gene/Protein Processing	[2]

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Molecular Interaction Atlas (MIA)

MIA Detail

Jump to Detail Molecular Interaction Atlas of This Drug

References

1	The muscarinic antagonists aprophen and benactyzine are noncompetitive inhibitors of the nicotinic acetylcholine receptor. Mol Pharmacol. 1987 Nov;32(5):678-85.
2	Why are most phospholipidosis inducers also hERG blockers?. Arch Toxicol. 2017 Dec;91(12):3885-3895. doi: 10.1007/s00204-017-1995-9. Epub 2017 May 27.