Details of the Drug

General Information of Drug (ID: DMPX5SJ)

Drug Name

AS-1397

Synonyms

AS-1397; 10-(2-(Diethylamino)propionyl)phenothiazine; Methyldifazine; 10-(alpha-Diethylaminopropionyl)-phenothiazine hydrochloride; AC1L1BEE; AC1Q5K0B; Lopac0_000351; SCHEMBL1320997; CHEMBL376514; NIOSH/SO4600000; BDBM13551; CTK5B9958; 2-(diethylamino)-1-(10H-phenothiazin-10-yl)propan-1-one; CCG-204446; LS-105449; 10-(a-diethyl-aminopropionyl)-phenothiazine; SO46000000; Phenothiazine, 10-(2-(diethylamino)propionyl)-; 2-(diethylamino)-1-phenothiazin-10-ylpropan-1-one

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)

326.5

Logarithm of the Partition Coefficient (xlogp)

4.2

Rotatable Bond Count (rotbonds)

4

Hydrogen Bond Donor Count (hbonddonor)

0

Hydrogen Bond Acceptor Count (hbondacc)

3

Chemical Identifiers

Formula: C19H22N2OS
IUPAC Name: 2-(diethylamino)-1-phenothiazin-10-ylpropan-1-one
Canonical SMILES: CCN(CC)C(C)C(=O)N1C2=CC=CC=C2SC3=CC=CC=C31
InChI: InChI=1S/C19H22N2OS/c1-4-20(5-2)14(3)19(22)21-15-10-6-8-12-17(15)23-18-13-9-7-11-16(18)21/h6-14H,4-5H2,1-3H3
InChIKey: QCEWCMMSOWEHFC-UHFFFAOYSA-N

Cross-matching ID

PubChem CID: 1403
TTD ID: D0I4LX

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Cholinesterase (BCHE)	TTEB0GD	CHLE_HUMAN	Inhibitor	[1]

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Molecular Interaction Atlas (MIA)

MIA Detail

Jump to Detail Molecular Interaction Atlas of This Drug

References

1	Novel heterobivalent tacrine derivatives as cholinesterase inhibitors with notable selectivity toward butyrylcholinesterase. J Med Chem. 2006 Dec 14;49(25):7540-4.