Basic information about inhibitors

IPAD-DB ID	S00032
Name	Acetopromazine maleate salt
Category	Synthetic compounds
2D Structure
3D Structure
Molecular Formula	C 2 3 H 2 6 N 2 O 5 S
Molecular Weight	442.5 g/mol
IUPAC Name	(Z)-but-2-enedioic acid;1-[10-[3-(dimethylamino)propyl]phenothiazin-2-yl]ethanone
InChI	InChI=1S/C19H22N2OS.C4H4O4/c1-14(22)15-9-10-19-17(13-15)21(12-6-11-20(2)3)16-7-4-5-8-18(16)23-19;5-3(6)1-2-4(7)8/h4-5, 7-10, 13H, 6, 11-12H2, 1-3H3;1-2H, (H, 5, 6)(H, 7, 8)/b;2-1-
InChIKey	FQRHOOHLUYHMGG-BTJKTKAUSA-N
Canonical SMILES	CC(=O)C1=CC2=C(C=C1)SC3=CC=CC=C3N2CCCN(C)C.C(=CC(=O)O)C(=O)O
PubChem CID	6420038
DrugBank Accession Number	-
CAS Registry Number	3598-37-6

Biological activity data

Ki	-
EC50
IC50	>40 μM(Aβ ), >200 μM(Tau filaments)
Inhibition
Toxicity
ROS(reactive oxygen species)
Metal Chelating
BBB(blood-brain barrier)
Target Protein	Aβ
Effects
Research Models	In vitro, Escherichia coli BL21(DE3)
Ref. Link

Physicochemical properties

Molecular Weight(Computed by SwissADME)	442.53
Hac(Computed by SwissADME)	31
Volume(Computed by ADMETlab 2.0)	342.348
Density(Computed by ADMETlab 2.0)	0.953
nRing(Computed by ADMETlab 2.0)	3
MaxRing(Computed by ADMETlab 2.0)	14
nHet(Computed by ADMETlab 2.0)	4
fChar(Computed by ADMETlab 2.0)	0
nRig(Computed by ADMETlab 2.0)	17
Flexibility(Computed by ADMETlab 2.0)	0.294
Stero Centers(Computed by ADMETlab 2.0)	0
LogS(Computed by ADMETlab 2.0)	-4.459
LogD(Computed by ADMETlab 2.0)	3.283

ADMET properties

logP(Computed by ADMETlab 2.0)	4.027
TPSA(Computed by SwissADME)	123.45
Hbond Acceptor(Computed by SwissADME)	6
Hbond Donor(Computed by SwissADME)	2
Rotatable Bonds(Computed by SwissADME)	7

Pharmacokinetics

GI Absorption(Computed by SwissADME)	High
BBB(blood-brain barrier) Permeant(Computed by SwissADME)	No
P-gp Substrate(Computed by SwissADME)	Yes
CYP1A2 Inhibitor(Computed by SwissADME)	No
CYP2C19 Inhibitor(Computed by SwissADME)	Yes
CYP2C9 Inhibitor(Computed by SwissADME)	Yes
CYP2D6 Inhibitor(Computed by SwissADME)	Yes
CYP3A4 Inhibitor(Computed by SwissADME)	Yes
log Kp(Skin Permeation)(Computed by SwissADME)	-7.92

Druglikeness

Lipinski(Computed by SwissADME)	0
Ghose(Computed by SwissADME)	0
Veber(Computed by SwissADME)	0
Egan(Computed by SwissADME)	0
Muegge(Computed by SwissADME)	0
Bioavailability Score(Computed by SwissADME)	0.56